Chemical Components in the PDB

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T4C : Summary

Code

T4C

One-letter code

X

Molecule name

4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid

Formula

C15 H10 Cl N O2

Formal charge

0

Molecular weight

271.698 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)cc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cc(cc3c2cc[nH]3)C(=O)O)Cl
Canonical SMILES CACTVS 3.385 OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cc(cc3c2cc[nH]3)C(=O)O)Cl

IUPAC InChI

InChI=1S/C15H10ClNO2/c16-11-3-1-9(2-4-11)13-7-10(15(18)19)8-14-12(13)5-6-17-14/h1-8,17H,(H,18,19)

IUPAC InChI key

QSVCYCVGLSKBCQ-UHFFFAOYSA-N
T4C

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-20

Last modified at

2024-01-05

Status

Released

Obsoleted

Not Assigned