BioLiP

PDB

BioLiP

PDB CCD ID:

95B

Number of entries in BioLiP:

Chemical formula:

C20 H22 N2 O8

InChI:

InChI=1S/C20H22N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,23-26H,1-2,7,10H2,(H,21,27)(H,22,28)(H,29,30)/t13-/m0/s1

InChIKey:

KQPFLOCEYZIIRD-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1)O)O)C(=O)NCCCCC(C(=O)O)NC(=O)c2cccc(c2O)O
CACTVS 3.385	OC(=O)[CH](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O

Name:

Azotochelin

ChEMBL:

CHEMBL494132

ZINC:

ZINC000003650087

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).