SPTCIPSGQPCPYNENCCSQSCTFKENENGNTVKRCD

/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 PQGGSWXIXHLWNX-SHXZUYRASA-N
Smiles CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CS)C(=O)N4CCC[C@H]4C(=O)N[C@@H](Cc5ccc(O)cc5)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](Cc6ccccc6)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/C162H253N49O61S6/c1-8-72(4)123(204-147(257)103(69-277)201-155(265)125(74(6)217)207-152(262)108-29-17-47-208(108)157(267)79(165)61-212)160(270)211-50-20-28-107(211)150(260)196-96(62-213)128(238)177-59-116(227)178-87(35-40-110(167)221)158(268)209-48-18-27-106(209)151(261)202-104(70-278)159(269)210-49-19-26-105(210)149(259)191-88(52-77-30-32-78(219)33-31-77)137(247)190-93(56-114(171)225)139(249)184-86(38-43-120(233)234)134(244)189-94(57-115(172)226)140(250)198-101(67-275)146(256)200-100(66-274)145(255)195-97(63-214)142(252)185-83(34-39-109(166)220)135(245)194-98(64-215)143(253)199-102(68-276)148(258)206-124(73(5)216)154(264)192-89(51-76-21-10-9-11-22-76)136(246)181-80(23-12-14-44-163)129(239)182-84(36-41-118(229)230)133(243)188-92(55-113(170)224)138(248)183-85(37-42-119(231)232)132(242)187-90(53-111(168)222)127(237)176-60-117(228)179-91(54-112(169)223)141(251)205-126(75(7)218)156(266)203-122(71(2)3)153(263)186-81(24-13-15-45-164)130(240)180-82(25-16-46-175-162(173)174)131(241)197-99(65-273)144(254)193-95(161(271)272)58-121(235)236/h9-11,21-22,30-33,71-75,79-108,122-126,212-219,273-278H,8,12-20,23-29,34-70,163-165H2,1-7H3,(H2,166,220)(H2,167,221)(H2,168,222)(H2,169,223)(H2,170,224)(H2,171,225)(H2,172,226)(H,176,237)(H,177,238)(H,178,227)(H,179,228)(H,180,240)(H,181,246)(H,182,239)(H,183,248)(H,184,249)(H,185,252)(H,186,263)(H,187,242)(H,188,243)(H,189,244)(H,190,247)(H,191,259)(H,192,264)(H,193,254)(H,194,245)(H,195,255)(H,196,260)(H,197,241)(H,198,250)(H,199,253)(H,200,256)(H,201,265)(H,202,261)(H,203,266)(H,204,257)(H,205,251)(H,206,258)(H,207,262)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,271,272)(H4,173,174,175)/t72-,73+,74+,75+,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-,107-,108-,122-,123-,124-,125-,126-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C162H253N49O61S6
Molecular Weight 4055.42

Cross References

Resources Reference
ChEMBL CHEMBL2251853
PubChem 76311906
CONTENTS