Chemical Components in the PDB

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QGM : Summary

Code

QGM

One-letter code

X

Molecule name

(2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
OpenEye OEToolkits 2.0.7 (2~{R},4~{S})-5,7-bis(chloranyl)-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

Formula

C17 H15 Cl2 N3 O3

Formal charge

0

Molecular weight

380.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1c3c(C(CC1C(O)=O)NC(Nc2ccccc2)=O)c(cc(c3)Cl)Cl
SMILES CACTVS 3.385 OC(=O)[CH]1C[CH](NC(=O)Nc2ccccc2)c3c(Cl)cc(Cl)cc3N1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)NC(=O)NC2CC(Nc3c2c(cc(c3)Cl)Cl)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1C[C@H](NC(=O)Nc2ccccc2)c3c(Cl)cc(Cl)cc3N1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)NC(=O)N[C@H]2C[C@@H](Nc3c2c(cc(c3)Cl)Cl)C(=O)O

IUPAC InChI

InChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m0/s1

IUPAC InChI key

UCKHICKHGAOGAP-UONOGXRCSA-N
QGM

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-29

Last modified at

2020-07-10

Status

Released

Obsoleted

Not Assigned