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Summary Geometry Related PDB entries

QSD

Summary

Name:	(2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
Formula:	C26 H24 N6 O
Formal charge:	0
Formula weight:	436.508 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
OpenEye OEToolkits	2.0.7	(2~{R})-2-[2-(4-cyanophenyl)ethylamino]-~{N}-[5-(1-methylpyrazol-4-yl)pyridin-2-yl]-2-phenyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1ncc(c1)c2cnc(cc2)NC(=O)C(c3ccccc3)NCCc4ccc(C#N)cc4
InChI	InChI	1.03	InChI=1S/C26H24N6O/c1-32-18-23(17-30-32)22-11-12-24(29-16-22)31-26(33)25(21-5-3-2-4-6-21)28-14-13-19-7-9-20(15-27)10-8-19/h2-12,16-18,25,28H,13-14H2,1H3,(H,29,31,33)/t25-/m1/s1
InChIKey	InChI	1.03	ZJGMOHOOSGHFMJ-RUZDIDTESA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2ccc(NC(=O)[C@H](NCCc3ccc(cc3)C#N)c4ccccc4)nc2
SMILES	CACTVS	3.385	Cn1cc(cn1)c2ccc(NC(=O)[CH](NCCc3ccc(cc3)C#N)c4ccccc4)nc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2ccc(nc2)NC(=O)[C@@H](c3ccccc3)NCCc4ccc(cc4)C#N
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2ccc(nc2)NC(=O)C(c3ccccc3)NCCc4ccc(cc4)C#N

222624

건을2024-07-17부터공개중

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