General Information of the Compound
| Compound ID |
CP0911989
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| Compound Name |
Relaxin
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| Structure |
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| Formula |
C253H407N73O72S8
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| Molecular Weight |
5880.014
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)CC)CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](N)CC(C)C)CSCCSC[C@H](NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C(=O)O)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)NC1=O
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| InChI |
InChI=1S/C253H407N73O72S8/c1-32-128(20)196-243(390)284-135(27)205(352)322-197(129(21)33-2)245(392)317-181(209(356)277-106-187(338)286-161(77-86-399-30)219(366)311-176(111-330)236(383)325-200(137(29)333)247(394)308-170(229(376)313-177(112-331)248(395)396)98-141-103-275-149-57-41-39-55-145(141)149)116-404-406-118-183(249(397)398)318-227(374)168(95-138-52-36-35-37-53-138)305-214(361)155(63-50-84-272-252(265)266)288-201(348)132(24)281-224(371)164(92-122(8)9)304-235(382)175(110-329)310-215(362)156(64-51-85-273-253(267)268)290-212(359)152(59-43-46-80-255)298-246(393)199(136(28)332)326-239(386)178-113-401-88-89-402-114-179(314-216(363)151(58-42-45-79-254)291-230(377)172(101-185(260)336)300-204(351)133(25)282-223(370)163(91-121(6)7)299-203(350)134(26)283-233(380)173(108-327)312-226(373)167(96-139-65-67-143(334)68-66-139)301-206(353)146(257)90-120(4)5)237(384)316-182(238(385)307-171(99-142-104-269-119-279-142)232(379)319-193(125(14)15)240(387)278-107-188(339)287-178)117-405-403-115-180(208(355)276-105-186(337)285-150(61-48-82-270-250(261)262)211(358)292-159(71-75-190(342)343)218(365)303-166(94-124(12)13)231(378)321-194(126(16)17)241(388)296-154(62-49-83-271-251(263)264)210(357)280-131(23)202(349)289-157(222(369)323-196)69-73-184(259)335)315-225(372)165(93-123(10)11)302-213(360)153(60-44-47-81-256)297-244(391)198(130(22)34-3)324-242(389)195(127(18)19)320-221(368)160(72-76-191(344)345)294-217(364)158(70-74-189(340)341)293-220(367)162(78-87-400-31)295-228(375)169(97-140-102-274-148-56-40-38-54-144(140)148)306-234(381)174(109-328)309-207(354)147(258)100-192(346)347/h35-41,52-57,65-68,102-104,119-137,146-147,150-183,193-200,274-275,327-334H,32-34,42-51,58-64,69-101,105-118,254-258H2,1-31H3,(H2,259,335)(H2,260,336)(H,269,279)(H,276,355)(H,277,356)(H,278,387)(H,280,357)(H,281,371)(H,282,370)(H,283,380)(H,284,390)(H,285,337)(H,286,338)(H,287,339)(H,288,348)(H,289,349)(H,290,359)(H,291,377)(H,292,358)(H,293,367)(H,294,364)(H,295,375)(H,296,388)(H,297,391)(H,298,393)(H,299,350)(H,300,351)(H,301,353)(H,302,360)(H,303,365)(H,304,382)(H,305,361)(H,306,381)(H,307,385)(H,308,394)(H,309,354)(H,310,362)(H,311,366)(H,312,373)(H,313,376)(H,314,363)(H,315,372)(H,316,384)(H,317,392)(H,318,374)(H,319,379)(H,320,368)(H,321,378)(H,322,352)(H,323,369)(H,324,389)(H,325,383)(H,326,386)(H,340,341)(H,342,343)(H,344,345)(H,346,347)(H,395,396)(H,397,398)(H4,261,262,270)(H4,263,264,271)(H4,265,266,272)(H4,267,268,273)/t128-,129-,130-,131-,132-,133-,134-,135-,136+,137+,146-,147-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183?,193-,194-,195-,196-,197-,198-,199-,200-/m0/s1
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| InChIKey |
IHZVODFJWVSDCH-PPZRHOIISA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05999, Relaxin receptor 1
Protein ID: PT07606, Relaxin receptor 1