Chemical Components in the PDB

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N0O : Summary

Code

N0O

One-letter code

X

Molecule name

(3S)-5-chloro-N-(4-phenyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-5-chloro-N-(4-phenyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
OpenEye OEToolkits 2.0.7 (3~{S})-5-chloranyl-~{N}-(4-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide

Formula

C17 H13 Cl N4 O2

Formal charge

0

Molecular weight

340.764 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc2c(cc1)OCC2C(=O)Nc1nncn1c1ccccc1
SMILES CACTVS 3.385 Clc1ccc2OC[CH](C(=O)Nc3nncn3c4ccccc4)c2c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)n2cnnc2NC(=O)C3COc4c3cc(cc4)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc2OC[C@@H](C(=O)Nc3nncn3c4ccccc4)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)n2cnnc2NC(=O)[C@@H]3COc4c3cc(cc4)Cl

IUPAC InChI

InChI=1S/C17H13ClN4O2/c18-11-6-7-15-13(8-11)14(9-24-15)16(23)20-17-21-19-10-22(17)12-4-2-1-3-5-12/h1-8,10,14H,9H2,(H,20,21,23)/t14-/m1/s1

IUPAC InChI key

MRZHVMLGHCTVMT-CQSZACIVSA-N
N0O

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-16

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned