BioLiP

PDB

BioLiP

PDB CCD ID:

A1BW9

Number of entries in BioLiP:

Chemical formula:

C31 H31 F N6 O2

InChI:

InChI=1S/C31H31FN6O2/c1-19-11-22(32)5-6-25(19)27-14-21(17-37-10-9-36(2)31(37)33)15-28-26(27)7-8-29-30(28)34-35-38(29)18-20-12-23(39-3)16-24(13-20)40-4/h5-6,9-16,33H,7-8,17-18H2,1-4H3/b33-31+

InChIKey:

CMPQOOWMXHVBSV-QOSDPKFLSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Fc1ccc(c(C)c1)c1cc(CN2C=CN(C)C2=N)cc2c1CCc1c2nnn1Cc1cc(OC)cc(OC)c1
OpenEye OEToolkits 3.1.0.0	Cc1cc(ccc1c2cc(cc-3c2CCc4c3nnn4Cc5cc(cc(c5)OC)OC)CN6C=CN(C6=N)C)F
CACTVS 3.385	COc1cc(Cn2nnc3c2CCc4c(cc(CN5C=CN(C)C5=N)cc34)c6ccc(F)cc6C)cc(OC)c1
OpenEye OEToolkits 3.1.0.0	[H]/N=C/1\N(C=CN1Cc2cc(c3c(c2)-c4c(n(nn4)Cc5cc(cc(c5)OC)OC)CC3)c6ccc(cc6C)F)C

Name:

1-{[(6P)-3-[(3,5-dimethoxyphenyl)methyl]-6-(4-fluoro-2-methylphenyl)-4,5-dihydro-3H-naphtho[1,2-d][1,2,3]triazol-8-yl]methyl}-3-methyl-1,3-dihydro-2H-imidazol-2-imine

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).