BioLiP

PDB

BioLiP

PDB CCD ID:

N9C

Number of entries in BioLiP:

Chemical formula:

C22 H23 F3 N4 O4

InChI:

InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1

InChIKey:

YCBAQKQAINQRFW-UGSOOPFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](C(=O)N[C@H]1c2ccccc2-c3cccnc3N(C1=O)CCO)NC(=O)CCC(F)(F)F
CACTVS 3.385	C[CH](NC(=O)CCC(F)(F)F)C(=O)N[CH]1C(=O)N(CCO)c2ncccc2c3ccccc13
CACTVS 3.385	C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2c3ccccc13
OpenEye OEToolkits 2.0.7	CC(C(=O)NC1c2ccccc2-c3cccnc3N(C1=O)CCO)NC(=O)CCC(F)(F)F

Name:

4,4,4-tris(fluoranyl)-N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxidanylidene-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxidanylidene-propan-2-yl]butanamide;
Crenigacestat

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).