BioLiP

PDB

BioLiP

PDB CCD ID:

B5X

Number of entries in BioLiP:

Chemical formula:

C23 H24 F2 N4 O

InChI:

InChI=1S/C23H24F2N4O/c1-13(2)15-9-20-23(21(30)10-15)26-27-29(20)17-11-18(24)22(19(25)12-17)14-6-5-7-16(8-14)28(3)4/h5-8,11-13,15H,9-10H2,1-4H3/t15-/m1/s1

InChIKey:

XGSICBDUCCZAFB-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C@H]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cccc(c4)N(C)C)c2C1
CACTVS 3.385	CC(C)[CH]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cccc(c4)N(C)C)c2C1
OpenEye OEToolkits 2.0.6	CC(C)C1Cc2c(nnn2c3cc(c(c(c3)F)c4cccc(c4)N(C)C)F)C(=O)C1
OpenEye OEToolkits 2.0.6	CC(C)[C@@H]1Cc2c(nnn2c3cc(c(c(c3)F)c4cccc(c4)N(C)C)F)C(=O)C1

Name:

(6R)-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one

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).