BioLiP

PDB

BioLiP

PDB CCD ID:

A1EL2

Number of entries in BioLiP:

Chemical formula:

C40 H56 O3

InChI:

InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)27-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)26-37(42)38(43)40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37-,38+/m1/s1

InChIKey:

PKHJWTKRKQNNJE-RJLXQHJHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H]([C@@H](C2(C)C)O)O)C)/C)/C
CACTVS 3.385	CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C
OpenEye OEToolkits 2.0.7	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(C(C2(C)C)O)O)C)C)C
CACTVS 3.385	CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)[CH](O)C1(C)C)C=CC=C(C)C=CC2=C(C)C[CH](O)CC2(C)C

Name:

(1~{R},2~{R})-3,3,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-4-ene-1,2-diol;
Caloxanthin

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).