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Summary Geometry Related PDB entries

A1D6P

Summary

Name:	1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one
Synonyms:	Metyltetraprole
Formula:	C19 H17 Cl N6 O2
Formal charge:	0
Formula weight:	396.83 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H17ClN6O2/c1-13-4-3-5-17(26-19(27)24(2)22-23-26)16(13)12-28-18-10-11-25(21-18)15-8-6-14(20)7-9-15/h3-11H,12H2,1-2H3
InChIKey	InChI	1.06	XUQQRGKFXLAPNV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1N=NN(C1=O)c2cccc(C)c2COc3ccn(n3)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	CN1N=NN(C1=O)c2cccc(C)c2COc3ccn(n3)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc(c1COc2ccn(n2)c3ccc(cc3)Cl)N4C(=O)N(N=N4)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc(c1COc2ccn(n2)c3ccc(cc3)Cl)N4C(=O)N(N=N4)C

247536

PDB entries from 2026-01-14

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