BioLiP

PDB

BioLiP

PDB CCD ID:

36J

Number of entries in BioLiP:

Chemical formula:

C18 H24 O5

InChI:

InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1

InChIKey:

FPQFYIAXQDXNOR-QDKLYSGJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CCC[CH](O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 1.9.2	CC1CCCC(CCCC=Cc2cc(cc(c2C(=O)O1)O)O)O
CACTVS 3.385	C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 1.9.2	C[C@H]1CCC[C@@H](CCC/C=C/c2cc(cc(c2C(=O)O1)O)O)O
ACDLabs 12.01	O=C1OC(CCCC(O)CCCC=Cc2cc(O)cc(O)c12)C

Name:

(3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

ChEMBL:

CHEMBL371463

ZINC:

ZINC000004025169

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).