BioLiP

PDB

BioLiP

PDB CCD ID:

NP4

Number of entries in BioLiP:

Chemical formula:

C16 H17 Cl O5

InChI:

InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1-

InChIKey:

AQKZYZQONWDDLS-IWQZZHSRSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1cc(O)c2C(=O)OCC\C=C/CCCC(=O)Cc2c1Cl
OpenEye OEToolkits 1.5.0	c1c(c2c(c(c1O)Cl)CC(=O)CCC\C=C/CCOC2=O)O
ACDLabs 10.04	O=C1OCCC=CCCCC(=O)Cc2c1c(O)cc(O)c2Cl
CACTVS 3.341	Oc1cc(O)c2C(=O)OCCC=CCCCC(=O)Cc2c1Cl
OpenEye OEToolkits 1.5.0	c1c(c2c(c(c1O)Cl)CC(=O)CCCC=CCCOC2=O)O

Name:

(5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE

DrugBank:

DB08292

ZINC:

ZINC000036966122

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).