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Summary Geometry Related PDB entries

X8T

Summary

Name:	~{N}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide
Formula:	C21 H18 N4 O2
Formal charge:	0
Formula weight:	358.393 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H18N4O2/c1-25-12-16(15-10-11-23-19(15)21(25)27)13-6-8-14(9-7-13)20(26)24-18-5-3-2-4-17(18)22/h2-12,23H,22H2,1H3,(H,24,26)
InChIKey	InChI	1.06	JFWMIWHTKGVVSC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C=C(c2ccc(cc2)C(=O)Nc3ccccc3N)c4cc[nH]c4C1=O
SMILES	CACTVS	3.385	CN1C=C(c2ccc(cc2)C(=O)Nc3ccccc3N)c4cc[nH]c4C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4ccccc4N
SMILES	OpenEye OEToolkits	2.0.7	CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4ccccc4N

223532

數據於2024-08-07公開中

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