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Summary Geometry Related PDB entries

VVQ

Summary

Name:	5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
Formula:	C16 H14 Cl N5 O
Formal charge:	0
Formula weight:	327.768 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
OpenEye OEToolkits	1.7.6	5-(2-azanylpyrimidin-4-yl)-2-(5-chloranyl-2-methyl-phenyl)-1H-pyrrole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3ccc(c(c2c(cc(c1nc(ncc1)N)n2)C(=O)N)c3)C
InChI	InChI	1.03	InChI=1S/C16H14ClN5O/c1-8-2-3-9(17)6-10(8)14-11(15(18)23)7-13(21-14)12-4-5-20-16(19)22-12/h2-7,21H,1H3,(H2,18,23)(H2,19,20,22)
InChIKey	InChI	1.03	DQDASFFHMDSYAZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(Cl)cc1c2[nH]c(cc2C(N)=O)c3ccnc(N)n3
SMILES	CACTVS	3.385	Cc1ccc(Cl)cc1c2[nH]c(cc2C(N)=O)c3ccnc(N)n3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1c2c(cc([nH]2)c3ccnc(n3)N)C(=O)N)Cl
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1c2c(cc([nH]2)c3ccnc(n3)N)C(=O)N)Cl

221051

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