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Summary Geometry Related PDB entries

YOB

Summary

Name:	(8S)-2-({[2-chloro-5-(pyridin-4-yl)phenyl]methyl}amino)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
Formula:	C20 H19 Cl N6 O
Formal charge:	0
Formula weight:	394.857 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8S)-2-({[2-chloro-5-(pyridin-4-yl)phenyl]methyl}amino)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
OpenEye OEToolkits	2.0.7	2-[(2-chloranyl-5-pyridin-4-yl-phenyl)methylamino]-5-propyl-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1CNc1nc2NC(=CC(=O)n2n1)CCC)c1ccncc1
InChI	InChI	1.06	InChI=1S/C20H19ClN6O/c1-2-3-16-11-18(28)27-20(24-16)25-19(26-27)23-12-15-10-14(4-5-17(15)21)13-6-8-22-9-7-13/h4-11H,2-3,12H2,1H3,(H2,23,24,25,26)
InChIKey	InChI	1.06	OUVJXYIQXHPUSJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC1=CC(=O)n2nc(NCc3cc(ccc3Cl)c4ccncc4)nc2N1
SMILES	CACTVS	3.385	CCCC1=CC(=O)n2nc(NCc3cc(ccc3Cl)c4ccncc4)nc2N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCC1=CC(=O)n2c(nc(n2)NCc3cc(ccc3Cl)c4ccncc4)N1
SMILES	OpenEye OEToolkits	2.0.7	CCCC1=CC(=O)n2c(nc(n2)NCc3cc(ccc3Cl)c4ccncc4)N1

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