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Summary Geometry Related PDB entries

XV0

Summary

Name:	2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide
Formula:	C23 H16 N6 O
Formal charge:	0
Formula weight:	392.413 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide
OpenEye OEToolkits	2.0.7	2-[(4-cyanophenyl)amino]-~{N}-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1)Nc1nc(ccn1)C(=O)Nc1cnccc1c1ccccc1
InChI	InChI	1.06	InChI=1S/C23H16N6O/c24-14-16-6-8-18(9-7-16)27-23-26-13-11-20(29-23)22(30)28-21-15-25-12-10-19(21)17-4-2-1-3-5-17/h1-13,15H,(H,28,30)(H,26,27,29)
InChIKey	InChI	1.06	KOZNFQBNKITETG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Nc1cnccc1c2ccccc2)c3ccnc(Nc4ccc(cc4)C#N)n3
SMILES	CACTVS	3.385	O=C(Nc1cnccc1c2ccccc2)c3ccnc(Nc4ccc(cc4)C#N)n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccncc2NC(=O)c3ccnc(n3)Nc4ccc(cc4)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccncc2NC(=O)c3ccnc(n3)Nc4ccc(cc4)C#N

221716

數據於2024-06-26公開中

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