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Summary Geometry Related PDB entries

LZG

Summary

Name:	5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-PYRROLIDIN-3-YL)-AMIDE
Formula:	C22 H19 Cl F2 N4 O3 S
Formal charge:	0
Formula weight:	492.926 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-chloro-N-[(3S,4S)-4-fluoro-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
OpenEye OEToolkits	1.5.0	5-chloro-N-[(1R,3S,4S)-4-fluoro-1-[2-[[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]amino]-2-oxo-ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC3C(F)CN(CC(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C3)c4sc(Cl)cc4
SMILES_CANONICAL	CACTVS	3.341	F[C@H]1CN(C[C@@H]1NC(=O)c2sc(Cl)cc2)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O
SMILES	CACTVS	3.341	F[CH]1CN(C[CH]1NC(=O)c2sc(Cl)cc2)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C[N@]3C[C@@H]([C@H](C3)F)NC(=O)c4ccc(s4)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)CN3CC(C(C3)F)NC(=O)c4ccc(s4)Cl
InChI	InChI	1.03	InChI=1S/C22H19ClF2N4O3S/c23-19-7-6-18(33-19)22(32)27-17-11-28(10-15(17)25)12-20(30)26-16-5-4-13(9-14(16)24)29-8-2-1-3-21(29)31/h1-9,15,17H,10-12H2,(H,26,30)(H,27,32)/t15-,17-/m0/s1
InChIKey	InChI	1.03	SXIYSYYSKHUTQQ-RDJZCZTQSA-N

218853

PDB entries from 2024-04-24

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