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N1I : Summary

Code

N1I

One-letter code

X

Molecule name

3-[5-(3,5-dichlorophenyl)-2H-tetrazol-2-yl]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[5-(3,5-dichlorophenyl)-2H-tetrazol-2-yl]propanoic acid
OpenEye OEToolkits 2.0.7 3-[5-[3,5-bis(chloranyl)phenyl]-1,2,3,4-tetrazol-2-yl]propanoic acid

Formula

C10 H8 Cl2 N4 O2

Formal charge

0

Molecular weight

287.102 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)CCn1nc(nn1)c1cc(Cl)cc(Cl)c1
SMILES CACTVS 3.385 OC(=O)CCn1nnc(n1)c2cc(Cl)cc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 c1c(cc(cc1Cl)Cl)c2nnn(n2)CCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCn1nnc(n1)c2cc(Cl)cc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc(cc1Cl)Cl)c2nnn(n2)CCC(=O)O

IUPAC InChI

InChI=1S/C10H8Cl2N4O2/c11-7-3-6(4-8(12)5-7)10-13-15-16(14-10)2-1-9(17)18/h3-5H,1-2H2,(H,17,18)

IUPAC InChI key

YMGWXPAFPWBSIZ-UHFFFAOYSA-N
N1I

wwPDB Information

Atom count

26 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-05

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned