BioLiP

PDB

BioLiP

PDB CCD ID:

A1AWZ

Number of entries in BioLiP:

Chemical formula:

C29 H24 F5 N5 O3

InChI:

InChI=1S/C29H24F5N5O3/c1-27(2,40)20-13-23(36-26(24(20)31)16-6-8-19(30)9-7-16)28(41,29(32,33)34)15-39-14-21(37-38-39)18-11-17-5-4-10-35-25(17)22(12-18)42-3/h4-14,40-41H,15H2,1-3H3/t28-/m0/s1

InChIKey:

NMKUMDYBGSDRRI-NDEPHWFRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc2cccnc12)c3cn(C[C](O)(c4cc(c(F)c(n4)c5ccc(F)cc5)C(C)(C)O)C(F)(F)F)nn3
OpenEye OEToolkits 2.0.7	CC(C)(c1cc(nc(c1F)c2ccc(cc2)F)[C@@](Cn3cc(nn3)c4cc5cccnc5c(c4)OC)(C(F)(F)F)O)O
OpenEye OEToolkits 2.0.7	CC(C)(c1cc(nc(c1F)c2ccc(cc2)F)C(Cn3cc(nn3)c4cc5cccnc5c(c4)OC)(C(F)(F)F)O)O
ACDLabs 12.01	OC(Cn1cc(nn1)c1cc2cccnc2c(OC)c1)(c1cc(c(F)c(n1)c1ccc(F)cc1)C(C)(C)O)C(F)(F)F
CACTVS 3.385	COc1cc(cc2cccnc12)c3cn(C[C@](O)(c4cc(c(F)c(n4)c5ccc(F)cc5)C(C)(C)O)C(F)(F)F)nn3

Name:

(2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-3-[(4M)-4-(8-methoxyquinolin-6-yl)-1H-1,2,3-triazol-1-yl]propan-2-ol;
JNJ-2729

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).