BioLiP

PDB

BioLiP

PDB CCD ID:

A6V

Number of entries in BioLiP:

Chemical formula:

C19 H29 N O2

InChI:

InChI=1S/C19H29NO2/c1-14-6-5-10-19(2,3)17(14)13-22-16-8-4-7-15(12-16)18(21)9-11-20/h4,7-8,12,18,21H,5-6,9-11,13,20H2,1-3H3/t18-/m1/s1

InChIKey:

IMAIQFBFQHDLHJ-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=C(COc2cccc(c2)[C@H](O)CCN)C(C)(C)CCC1
ACDLabs 12.01	OC(c2cc(OCC1=C(C)CCCC1(C)C)ccc2)CCN
OpenEye OEToolkits 1.7.6	CC1=C(C(CCC1)(C)C)COc2cccc(c2)C(CCN)O
CACTVS 3.385	CC1=C(COc2cccc(c2)[CH](O)CCN)C(C)(C)CCC1
OpenEye OEToolkits 1.7.6	CC1=C(C(CCC1)(C)C)COc2cccc(c2)[C@@H](CCN)O

Name:

(1R)-3-amino-1-{3-[(2,6,6-trimethylcyclohex-1-en-1-yl)methoxy]phenyl}propan-1-ol

ChEMBL:

CHEMBL4757869

ZINC:

ZINC000230540309

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).