BioLiP

PDB

BioLiP

PDB CCD ID:

A1AI4

Number of entries in BioLiP:

Chemical formula:

C26 H23 F3 N4 O2

InChI:

InChI=1S/C26H23F3N4O2/c1-24(2,15-30)19-10-11-20-21(13-19)33(14-17-5-4-12-31-22(17)32-20)23(34)16-6-8-18(9-7-16)25(3,35)26(27,28)29/h4-13,35H,14H2,1-3H3,(H,31,32)/t25-/m0/s1

InChIKey:

ARTKCJPBKAKQRY-VWLOTQADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C#N)c1ccc2c(c1)N(Cc3cccnc3N2)C(=O)c4ccc(cc4)C(C)(C(F)(F)F)O
ACDLabs 12.01	FC(F)(F)C(C)(O)c1ccc(cc1)C(=O)N1Cc2cccnc2Nc2ccc(cc21)C(C)(C)C#N
CACTVS 3.385	CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)c4ccc(cc4)[C](C)(O)C(F)(F)F)c2c1
CACTVS 3.385	CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)c4ccc(cc4)[C@](C)(O)C(F)(F)F)c2c1
OpenEye OEToolkits 2.0.7	C[C@](c1ccc(cc1)C(=O)N2Cc3cccnc3Nc4c2cc(cc4)C(C)(C)C#N)(C(F)(F)F)O

Name:

2-methyl-2-(6-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl}-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-8-yl)propanenitrile

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).