Chemical Components in the PDB

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HCT : Summary

Code

HCT

One-letter code

X

Molecule name

(2R)-butane-1,2,4-tricarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-butane-1,2,4-tricarboxylic acid
OpenEye OEToolkits 1.5.0 (2R)-butane-1,2,4-tricarboxylic acid

Formula

C7 H10 O6

Formal charge

0

Molecular weight

190.151 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCC(C(=O)O)CC(=O)O
SMILES CACTVS 3.341 OC(=O)CC[CH](CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CC(=O)O)C(CC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CC[C@H](CC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CC(=O)O)[C@H](CC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C7H10O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t4-/m1/s1

IUPAC InChI key

LOGBRYZYTBQBTB-SCSAIBSYSA-N
HCT

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned