BioLiP

PDB

BioLiP

PDB CCD ID:

XD6

Number of entries in BioLiP:

Chemical formula:

C18 H19 Cl O6

InChI:

InChI=1S/C18H19ClO6/c19-17-13-8-12(21)6-2-1-4-11(10-20)5-3-7-25-18(24)16(13)14(22)9-15(17)23/h5,9-10,22-23H,1-4,6-8H2/b11-5-

InChIKey:

XRPZFFJMSSNWNE-WZUFQYTHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1c(c2c(c(c1O)Cl)CC(=O)CCCCC(=CCCOC2=O)C=O)O
CACTVS 3.370	Oc1cc(O)c2C(=O)OCC/C=C(/CCCCC(=O)Cc2c1Cl)C=O
CACTVS 3.370	Oc1cc(O)c2C(=O)OCCC=C(CCCCC(=O)Cc2c1Cl)C=O
OpenEye OEToolkits 1.7.6	c1c(c2c(c(c1O)Cl)CC(=O)CCCC/C(=C/CCOC2=O)/C=O)O
ACDLabs 10.04	O=C1OCCC=C(C=O)CCCCC(=O)Cc2c1c(O)cc(O)c2Cl

Name:

(5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10,11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDEHYDE;
RESORCYCLIC ACID MACROLACTONE

ZINC:

ZINC000058639168

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).