BioLiP

PDB

BioLiP

PDB CCD ID:

IHT

Number of entries in BioLiP:

108

Chemical formula:

C40 H54 O

InChI:

InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23,25,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1

InChIKey:

UNJKJDIRJWIHLL-BQLQDKTLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C
CACTVS 3.385	CC(=C\C=C\C=C(C)\C=C\C=C(C)\C#CC1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C
OpenEye OEToolkits 2.0.7	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C
OpenEye OEToolkits 2.0.7	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@H](CC2(C)C)O)C)/C)/C

Name:

(1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol;
Allobetaxanthin

ZINC:

ZINC000085925696

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).