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Summary Geometry Related PDB entries

RQS

Summary

Name:	N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide
Formula:	C20 H16 N4 O
Formal charge:	0
Formula weight:	328.367 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide
OpenEye OEToolkits	2.0.7	~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1cnc(c2c1ncc2)c4ccc(CNC(=O)c3ccccc3)cc4
InChI	InChI	1.03	InChI=1S/C20H16N4O/c25-20(16-4-2-1-3-5-16)22-12-14-6-8-15(9-7-14)18-17-10-11-21-19(17)24-13-23-18/h1-11,13H,12H2,(H,22,25)(H,21,23,24)
InChIKey	InChI	1.03	ZUWTWEPWXCWEFD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCc1ccc(cc1)c2ncnc3[nH]ccc23)c4ccccc4
SMILES	CACTVS	3.385	O=C(NCc1ccc(cc1)c2ncnc3[nH]ccc23)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=O)NCc2ccc(cc2)c3c4cc[nH]c4ncn3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=O)NCc2ccc(cc2)c3c4cc[nH]c4ncn3

226262

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