BioLiP

PDB

BioLiP

PDB CCD ID:

T3O

Number of entries in BioLiP:

Chemical formula:

C17 H22 O2

InChI:

InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1

InChIKey:

BBZPJHFECDCNGT-BPUTZDHNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c3ccc(cc3)O
CACTVS 3.341	CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c3ccc(O)cc3
CACTVS 3.341	CC1=CC[CH]2C[CH]1[CH](OC2(C)C)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0	CC1=CCC2CC1C(OC2(C)C)c3ccc(cc3)O
ACDLabs 10.04	Oc1ccc(cc1)C3OC(C2CC=C(C3C2)C)(C)C

Name:

4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

DrugBank:

DB08595

ZINC:

ZINC000002496982

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).