Chemical Components in the PDB

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J6N : Summary

Code

J6N

One-letter code

X

Molecule name

(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

Formula

C16 H14 Cl N3 O2

Formal charge

0

Molecular weight

315.754 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3
SMILES OpenEye OEToolkits 2.0.7 Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl
Canonical SMILES CACTVS 3.385 Cn1nnc2cc(ccc12)[C@H](CC(O)=O)c3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c2ccc(cc2nn1)[C@H](CC(=O)O)c3ccc(cc3)Cl

IUPAC InChI

InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m1/s1

IUPAC InChI key

LCHKWRPFWJXZAW-CYBMUJFWSA-N
J6N

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-07

Last modified at

2019-04-19

Status

Released

Obsoleted

Not Assigned