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Summary Geometry Related PDB entries

H22

Summary

Name:	5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
Formula:	C22 H20 Cl F N4 O3 S
Formal charge:	0
Formula weight:	474.936 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-chloro-N-[(3R)-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,3R)-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(NC3CCN(CC(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C3)c4sc(Cl)cc4
SMILES_CANONICAL	CACTVS	3.341	Fc1cc(ccc1NC(=O)CN2CC[C@H](C2)NC(=O)c3sc(Cl)cc3)N4C=CC=CC4=O
SMILES	CACTVS	3.341	Fc1cc(ccc1NC(=O)CN2CC[CH](C2)NC(=O)c3sc(Cl)cc3)N4C=CC=CC4=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C[N@@]3CC[C@H](C3)NC(=O)c4ccc(s4)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)CN3CCC(C3)NC(=O)c4ccc(s4)Cl
InChI	InChI	1.03	InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m1/s1
InChIKey	InChI	1.03	IYGIXVNAMZPBDK-CQSZACIVSA-N

218853

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