Chemical Components in the PDB

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UB8 : Summary

Code

UB8

One-letter code

X

Molecule name

(3M)-5,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3M)-5,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carboxylic acid
OpenEye OEToolkits 2.0.7 5,6-bis(chloranyl)-3-(2-chlorophenyl)-1~{H}-indole-2-carboxylic acid

Formula

C15 H8 Cl3 N O2

Formal charge

0

Molecular weight

340.589 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccccc1c1c2cc(Cl)c(Cl)cc2[NH]c1C(=O)O
SMILES CACTVS 3.385 OC(=O)c1[nH]c2cc(Cl)c(Cl)cc2c1c3ccccc3Cl
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)c2c3cc(c(cc3[nH]c2C(=O)O)Cl)Cl)Cl
Canonical SMILES CACTVS 3.385 OC(=O)c1[nH]c2cc(Cl)c(Cl)cc2c1c3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)c2c3cc(c(cc3[nH]c2C(=O)O)Cl)Cl)Cl

IUPAC InChI

InChI=1S/C15H8Cl3NO2/c16-9-4-2-1-3-7(9)13-8-5-10(17)11(18)6-12(8)19-14(13)15(20)21/h1-6,19H,(H,20,21)

IUPAC InChI key

UMIQEJUGZXWUSH-UHFFFAOYSA-N
UB8

wwPDB Information

Atom count

29 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-09

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned