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Summary Geometry Related PDB entries

Y9O

Summary

Name:	5-({[(1M)-5-chloro-4-methyl-3'-(morpholine-4-carbonyl)[1,1'-biphenyl]-2-yl]oxy}methyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:	C22 H23 Cl N4 O4
Formal charge:	0
Formula weight:	442.895 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-({[(1M)-5-chloro-4-methyl-3'-(morpholine-4-carbonyl)[1,1'-biphenyl]-2-yl]oxy}methyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
OpenEye OEToolkits	2.0.7	3-[[4-chloranyl-5-methyl-2-(3-morpholin-4-ylcarbonylphenyl)phenoxy]methyl]-4-methyl-1~{H}-1,2,4-triazol-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cccc(c1)c1cc(Cl)c(C)cc1OCC1=NNC(=O)N1C)N1CCOCC1
InChI	InChI	1.06	InChI=1S/C22H23ClN4O4/c1-14-10-19(31-13-20-24-25-22(29)26(20)2)17(12-18(14)23)15-4-3-5-16(11-15)21(28)27-6-8-30-9-7-27/h3-5,10-12H,6-9,13H2,1-2H3,(H,25,29)
InChIKey	InChI	1.06	FUMNXHJNCMFWAW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)NN=C1COc2cc(C)c(Cl)cc2c3cccc(c3)C(=O)N4CCOCC4
SMILES	CACTVS	3.385	CN1C(=O)NN=C1COc2cc(C)c(Cl)cc2c3cccc(c3)C(=O)N4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1Cl)c2cccc(c2)C(=O)N3CCOCC3)OCC4=NNC(=O)N4C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1Cl)c2cccc(c2)C(=O)N3CCOCC3)OCC4=NNC(=O)N4C

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