BioLiP

PDB

BioLiP

PDB CCD ID:

HAQ

Number of entries in BioLiP:

Chemical formula:

C13 H14 N2 O3

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

InChIKey:

KCYCGNHQFGTGSS-UWVGGRQHSA-N

SMILES:

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

Name:

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

ZINC:

ZINC000008379856

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).