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HAQ : Summary

Code

HAQ

One-letter code

X

Molecule name

5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]INDOLE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,5S)-5-amino-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indole-2-carboxylic acid

Formula

C13 H14 N2 O3

Formal charge

0

Molecular weight

246.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C2N3c1c(cccc1C2)CCC(N)C3=O
SMILES CACTVS 3.370 N[CH]1CCc2cccc3C[CH](N(C1=O)c23)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 c1cc2c3c(c1)CC(N3C(=O)C(CC2)N)C(=O)O
Canonical SMILES CACTVS 3.370 N[C@H]1CCc2cccc3C[C@H](N(C1=O)c23)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2c3c(c1)C[C@H](N3C(=O)[C@H](CC2)N)C(=O)O

IUPAC InChI

InChI=1S/C13H14N2O3/c14-9-5-4-7-2-1-3-8-6-10(13(17)18)15(11(7)8)12(9)16/h1-3,9-10H,4-6,14H2,(H,17,18)/t9-,10-/m0/s1

IUPAC InChI key

KCYCGNHQFGTGSS-UWVGGRQHSA-N
HAQ

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-14

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned