BioLiP

PDB

BioLiP

PDB CCD ID:

P2N

Number of entries in BioLiP:

Chemical formula:

C17 H19 Cl O5

InChI:

InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+

InChIKey:

YUZYDHRGGDTZLG-DUXPYHPUSA-N

SMILES:

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

Name:

(5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE

ChEMBL:

CHEMBL1235084

DrugBank:

DB08346

ZINC:

ZINC000038443836

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).