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Summary Geometry Related PDB entries

H21

Summary

Name:	5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide
Formula:	C20 H14 Cl F N6 O3 S
Formal charge:	0
Formula weight:	472.88 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc1ncn(n1)CC(=O)Nc3ccc(N2C=CC=CC2=O)cc3F)c4sc(Cl)cc4
SMILES_CANONICAL	CACTVS	3.341	Fc1cc(ccc1NC(=O)Cn2cnc(NC(=O)c3sc(Cl)cc3)n2)N4C=CC=CC4=O
SMILES	CACTVS	3.341	Fc1cc(ccc1NC(=O)Cn2cnc(NC(=O)c3sc(Cl)cc3)n2)N4C=CC=CC4=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)Cn3cnc(n3)NC(=O)c4ccc(s4)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)Cn3cnc(n3)NC(=O)c4ccc(s4)Cl
InChI	InChI	1.03	InChI=1S/C20H14ClFN6O3S/c21-16-7-6-15(32-16)19(31)25-20-23-11-27(26-20)10-17(29)24-14-5-4-12(9-13(14)22)28-8-2-1-3-18(28)30/h1-9,11H,10H2,(H,24,29)(H,25,26,31)
InChIKey	InChI	1.03	KAUVVMPQUJSRIS-UHFFFAOYSA-N

223532

数据于2024-08-07公开中

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