SSTCIPSGQPCPYNENCCSQSCTYKENENGNTVKRCD

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key VKVQGHWUFUADRM-PSTAJSDOSA-N
Smiles CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C160H251N49O63S6/c1-8-69(4)121(203-147(259)102(66-277)200-154(266)123(71(6)216)205-143(255)97(61-214)192-125(237)77(163)57-210)158(270)209-46-16-22-106(209)150(262)195-94(58-211)127(239)175-55-114(227)176-85(32-37-108(165)221)156(268)207-44-14-21-105(207)151(263)201-103(67-278)157(269)208-45-15-20-104(208)149(261)189-86(47-73-23-27-75(218)28-24-73)136(248)188-91(52-112(169)225)138(250)182-84(35-40-118(233)234)133(245)187-92(53-113(170)226)139(251)197-100(64-275)146(258)199-99(63-274)145(257)194-95(59-212)141(253)183-81(31-36-107(164)220)134(246)193-96(60-213)142(254)198-101(65-276)148(260)206-122(70(5)215)153(265)190-87(48-74-25-29-76(219)30-26-74)135(247)179-78(17-9-11-41-161)128(240)180-82(33-38-116(229)230)132(244)186-90(51-111(168)224)137(249)181-83(34-39-117(231)232)131(243)185-88(49-109(166)222)126(238)174-56-115(228)177-89(50-110(167)223)140(252)204-124(72(7)217)155(267)202-120(68(2)3)152(264)184-79(18-10-12-42-162)129(241)178-80(19-13-43-173-160(171)172)130(242)196-98(62-273)144(256)191-93(159(271)272)54-119(235)236/h23-30,68-72,77-106,120-124,210-219,273-278H,8-22,31-67,161-163H2,1-7H3,(H2,164,220)(H2,165,221)(H2,166,222)(H2,167,223)(H2,168,224)(H2,169,225)(H2,170,226)(H,174,238)(H,175,239)(H,176,227)(H,177,228)(H,178,241)(H,179,247)(H,180,240)(H,181,249)(H,182,250)(H,183,253)(H,184,264)(H,185,243)(H,186,244)(H,187,245)(H,188,248)(H,189,261)(H,190,265)(H,191,256)(H,192,237)(H,193,246)(H,194,257)(H,195,262)(H,196,242)(H,197,251)(H,198,254)(H,199,258)(H,200,266)(H,201,263)(H,202,267)(H,203,259)(H,204,252)(H,205,255)(H,206,260)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,271,272)(H4,171,172,173)/t69-,70+,71+,72+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,120-,121-,122-,123-,124-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C160H251N49O63S6
Molecular Weight 4061.39

Cross References

Resources Reference
ChEMBL CHEMBL2251852
PubChem 76319132
CONTENTS