Chemical Components in the PDB

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CIT : Summary

Code

CIT

One-letter code

X

Molecule name

CITRIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-hydroxypropane-1,2,3-tricarboxylic acid
OpenEye OEToolkits 1.5.0 2-hydroxypropane-1,2,3-tricarboxylic acid

Formula

C6 H8 O7

Formal charge

0

Molecular weight

192.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC(O)(C(=O)O)CC(=O)O
SMILES CACTVS 3.341 OC(=O)CC(O)(CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Canonical SMILES CACTVS 3.341 OC(=O)CC(O)(CC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(C(=O)O)C(CC(=O)O)(C(=O)O)O

IUPAC InChI

InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

IUPAC InChI key

KRKNYBCHXYNGOX-UHFFFAOYSA-N
CIT

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned