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Summary Geometry Related PDB entries

X9U

Summary

Name:	~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide
Formula:	C27 H22 N4 O2
Formal charge:	0
Formula weight:	434.489 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-(2-azanyl-5-phenyl-phenyl)-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/C27H22N4O2/c1-31-16-22(21-13-14-29-25(21)27(31)33)18-7-9-19(10-8-18)26(32)30-24-15-20(11-12-23(24)28)17-5-3-2-4-6-17/h2-16,29H,28H2,1H3,(H,30,32)
InChIKey	InChI	1.06	NLKGGBIIVLDZQX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C=C(c2ccc(cc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O
SMILES	CACTVS	3.385	CN1C=C(c2ccc(cc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4cc(ccc4N)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4cc(ccc4N)c5ccccc5

222415

数据于2024-07-10公开中

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