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Summary Geometry Related PDB entries

YMO

Summary

Name:	(8S)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
Formula:	C21 H20 F N5 O
Formal charge:	0
Formula weight:	377.415 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8S)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
OpenEye OEToolkits	2.0.7	2-[(2-fluoranyl-4-phenyl-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	Fc1cc(ccc1CNc1nc2NC(=CC(=O)n2n1)CCC)c1ccccc1
InChI	InChI	1.06	InChI=1S/C21H20FN5O/c1-2-6-17-12-19(28)27-21(24-17)25-20(26-27)23-13-16-10-9-15(11-18(16)22)14-7-4-3-5-8-14/h3-5,7-12H,2,6,13H2,1H3,(H2,23,24,25,26)
InChIKey	InChI	1.06	KXQLQLZELJLZEP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC1=CC(=O)n2nc(NCc3ccc(cc3F)c4ccccc4)nc2N1
SMILES	CACTVS	3.385	CCCC1=CC(=O)n2nc(NCc3ccc(cc3F)c4ccccc4)nc2N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3F)c4ccccc4)N1
SMILES	OpenEye OEToolkits	2.0.7	CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3F)c4ccccc4)N1

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PDB entries from 2024-10-09

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