BioLiP

PDB

BioLiP

PDB CCD ID:

IWJ

Number of entries in BioLiP:

Chemical formula:

C40 H56 O4

InChI:

InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-23,34-36,41-42,44H,6,24-27H2,1-5,7-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t34-,35+,36-,40+/m0/s1

InChIKey:

WOJYJHBMWRNRJG-ITGJSFTBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@@]1(O)C(=C)C[C@@H](O)CC1(C)C)\C=C\C=C(C)\C=C\[C@H]2C(=C[C@H](O)CC2(C)C)C
OpenEye OEToolkits 2.0.7	CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC2(C(=C)CC(CC2(C)C)O)O)C)C)(C)C)O
OpenEye OEToolkits 2.0.7	CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@]2(C(=C)C[C@H](CC2(C)C)O)O)/C)/C)(C)C)O
CACTVS 3.385	CC(=CC=CC=C(C)C=CC=C(C)C(=O)C[C]1(O)C(=C)C[CH](O)CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C

Name:

(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-1-[(1~{S},4~{S})-2,2-dimethyl-6-methylidene-1,4-bis(oxidanyl)cyclohexyl]-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one;
Prasinoxanthin

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).