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Summary Geometry Related PDB entries

XA3

Summary

Name:	~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide
Formula:	C26 H21 N5 O2
Formal charge:	0
Formula weight:	435.477 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H21N5O2/c1-31-15-20(19-11-12-28-24(19)26(31)33)18-8-10-22(29-14-18)25(32)30-23-13-17(7-9-21(23)27)16-5-3-2-4-6-16/h2-15,28H,27H2,1H3,(H,30,32)
InChIKey	InChI	1.06	PIMIVMVEIPRLIZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C=C(c2ccc(nc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O
SMILES	CACTVS	3.385	CN1C=C(c2ccc(nc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3)C(=O)Nc4cc(ccc4N)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3)C(=O)Nc4cc(ccc4N)c5ccccc5

222415

数据于2024-07-10公开中

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