Chemical Components in the PDB

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QGP : Summary

Code

QGP

One-letter code

X

Molecule name

(2S)-2-amino-3-[2',4'-dichloro-4-hydroxy-5-(phosphonomethyl)biphenyl-3-yl]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-amino-3-[2',4'-dichloro-4-hydroxy-5-(phosphonomethyl)biphenyl-3-yl]propanoic acid (non-preferred name)
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-3-[5-(2,4-dichlorophenyl)-2-oxidanyl-3-(phosphonomethyl)phenyl]propanoic acid

Formula

C16 H16 Cl2 N O6 P

Formal charge

0

Molecular weight

420.181 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(c(CP(O)(=O)O)cc(c1c(cc(Cl)cc1)Cl)cc2CC(N)C(O)=O)O
SMILES CACTVS 3.385 N[CH](Cc1cc(cc(C[P](O)(O)=O)c1O)c2ccc(Cl)cc2Cl)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Cl)Cl)c2cc(c(c(c2)CP(=O)(O)O)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1cc(cc(C[P](O)(O)=O)c1O)c2ccc(Cl)cc2Cl)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Cl)Cl)c2cc(c(c(c2)CP(=O)(O)O)O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C16H16Cl2NO6P/c17-11-1-2-12(13(18)6-11)8-3-9(5-14(19)16(21)22)15(20)10(4-8)7-26(23,24)25/h1-4,6,14,20H,5,7,19H2,(H,21,22)(H2,23,24,25)/t14-/m0/s1

IUPAC InChI key

NYZFUZCCDOSQBG-AWEZNQCLSA-N
QGP

wwPDB Information

Atom count

42 (26 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