BioLiP

PDB

BioLiP

PDB CCD ID:

AOZ

Number of entries in BioLiP:

Chemical formula:

C9 H13 N3 O4

InChI:

InChI=1S/C9H13N3O4/c1-5(8(13)14)12-7(9(15)16)2-6-3-10-4-11-6/h3-5,7,12H,2H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t5-,7+/m1/s1

InChIKey:

KEMGAOPOGGLPBQ-VDTYLAMSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C(=O)O)NC(Cc1c[nH]cn1)C(=O)O
CACTVS 3.385	C[CH](N[CH](Cc1c[nH]cn1)C(O)=O)C(O)=O
CACTVS 3.385	C[C@@H](N[C@@H](Cc1c[nH]cn1)C(O)=O)C(O)=O

Name:

Histopine

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).