BioLiP

PDB

BioLiP

PDB CCD ID:

41Y

Number of entries in BioLiP:

Chemical formula:

C32 H41 F N2 O2

InChI:

InChI=1S/C32H41FN2O2/c1-19(2)18-34-29-17-25(16-28(33)32(29)36)31-27-14-15-35(22(6)26(27)12-13-30(31)37-7)21(5)24-10-8-23(9-11-24)20(3)4/h8-13,16-17,19-22,34,36H,14-15,18H2,1-7H3/t21-,22+/m0/s1

InChIKey:

XXBAYVUJUAKTFU-FCHUYYIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1c2ccc(c(c2CCN1C(C)c3ccc(cc3)C(C)C)c4cc(c(c(c4)F)O)NCC(C)C)OC
ACDLabs 12.01	CC(C)c1ccc(cc1)C(C)N1CCc2c(ccc(OC)c2c2cc(F)c(O)c(NCC(C)C)c2)C1C
OpenEye OEToolkits 2.0.7	C[C@@H]1c2ccc(c(c2CCN1[C@@H](C)c3ccc(cc3)C(C)C)c4cc(c(c(c4)F)O)NCC(C)C)OC
CACTVS 3.385	COc1ccc2[CH](C)N(CCc2c1c3cc(F)c(O)c(NCC(C)C)c3)[CH](C)c4ccc(cc4)C(C)C
CACTVS 3.385	COc1ccc2[C@@H](C)N(CCc2c1c3cc(F)c(O)c(NCC(C)C)c3)[C@@H](C)c4ccc(cc4)C(C)C

Name:

2-fluoro-4-[(1R)-6-methoxy-1-methyl-2-{(1S)-1-[4-(propan-2-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-5-yl]-6-[(2-methylpropyl)amino]phenol

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).