Chemical Components in the PDB

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W1J : Summary

Code

W1J

One-letter code

X

Molecule name

N-(2-propyl-2H-tetrazol-5-yl)furan-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-propyl-2H-tetrazol-5-yl)furan-2-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-(2-propyl-1,2,3,4-tetrazol-5-yl)furan-2-carboxamide

Formula

C9 H11 N5 O2

Formal charge

0

Molecular weight

221.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2nc(NC(=O)c1ccco1)nn2CCC
SMILES CACTVS 3.385 CCCn1nnc(NC(=O)c2occc2)n1
SMILES OpenEye OEToolkits 2.0.7 CCCn1nc(nn1)NC(=O)c2ccco2
Canonical SMILES CACTVS 3.385 CCCn1nnc(NC(=O)c2occc2)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCn1nc(nn1)NC(=O)c2ccco2

IUPAC InChI

InChI=1S/C9H11N5O2/c1-2-5-14-12-9(11-13-14)10-8(15)7-4-3-6-16-7/h3-4,6H,2,5H2,1H3,(H,10,12,15)

IUPAC InChI key

DFAKOYAKHWMEQD-UHFFFAOYSA-N
W1J

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-24

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned