BioLiP

PDB

BioLiP

PDB CCD ID:

A1D6X

Number of entries in BioLiP:

Chemical formula:

C27 H24 F2 N4 O3

InChI:

InChI=1S/C27H24F2N4O3/c1-16(30-23(34)14-17-12-19(28)15-20(29)13-17)26(35)32-25-27(36)33(2)22-11-7-6-10-21(22)24(31-25)18-8-4-3-5-9-18/h3-13,15-16,25H,14H2,1-2H3,(H,30,34)(H,32,35)/t16-,25+/m0/s1

InChIKey:

JNGZXGGOCLZBFB-IVCQMTBJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C(=O)NC1C(=O)N(c2ccccc2C(=N1)c3ccccc3)C)NC(=O)Cc4cc(cc(c4)F)F
CACTVS 3.385	C[CH](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[CH]2N=C(c3ccccc3)c4ccccc4N(C)C2=O
OpenEye OEToolkits 2.0.7	C[C@@H](C(=O)N[C@@H]1C(=O)N(c2ccccc2C(=N1)c3ccccc3)C)NC(=O)Cc4cc(cc(c4)F)F
CACTVS 3.385	C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]2N=C(c3ccccc3)c4ccccc4N(C)C2=O

Name:

(2~{S})-2-[2-[3,5-bis(fluoranyl)phenyl]ethanoylamino]-~{N}-[(3~{S})-1-methyl-2-oxidanylidene-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl]propanamide;
Compound E;
gamma-Secretase Inhibitor XXI

ChEMBL:

CHEMBL1091498

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).