BioLiP

PDB

BioLiP

PDB CCD ID:

DZT

Number of entries in BioLiP:

Chemical formula:

C30 H46 O3

InChI:

InChI=1S/C30H46O3/c1-5-6-7-10-15-25(17-18-26-21-28(31)22-29(32)23(26)2)27-16-12-14-24(20-27)13-9-8-11-19-30(3,4)33/h12,14,16-18,20,28-29,31-33H,2,5-11,13,15,19,21-22H2,1,3-4H3/b25-17+,26-18-/t28-,29+/m1/s1

InChIKey:

ISCBFPXNVUJFJI-HSDCXWRNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2
OpenEye OEToolkits 2.0.6	CCCCCCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCCCCC(C)(C)O
OpenEye OEToolkits 2.0.6	CCCCCC/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2cccc(c2)CCCCCC(C)(C)O
CACTVS 3.385	CCCCCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2

Name:

(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]non-2-enylidene]cyclohexane-1,3-diol

ChEMBL:

CHEMBL4203540

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).