BioLiP

PDB

BioLiP

PDB CCD ID:

YA6

Number of entries in BioLiP:

Chemical formula:

C31 H25 F N6 O2 S

InChI:

InChI=1S/C31H25FN6O2S/c1-18(39)34-27-15-21(12-13-33-27)29-28(36-31(37-29)41-2)20-7-5-6-19(14-20)17-38-26-16-22(32)10-11-25(26)35-24-9-4-3-8-23(24)30(38)40/h3-16,35H,17H2,1-2H3,(H,36,37)(H,33,34,39)

InChIKey:

WVHZDFHSSZOISX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1[nH]c(c2cccc(CN3C(=O)c4ccccc4Nc5ccc(F)cc35)c2)c(n1)c6ccnc(NC(C)=O)c6
OpenEye OEToolkits 2.0.7	CC(=O)Nc1cc(ccn1)c2c([nH]c(n2)SC)c3cccc(c3)CN4c5cc(ccc5Nc6ccccc6C4=O)F
ACDLabs 12.01	CC(=O)Nc1nccc(c1)c1nc(SC)[NH]c1c1cccc(c1)CN1c2cc(F)ccc2Nc2ccccc2C1=O

Name:

N-{(4P)-4-[(4P)-5-{3-[(8-fluoro-11-oxo-5,11-dihydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)methyl]phenyl}-2-(methylsulfanyl)-1H-imidazol-4-yl]pyridin-2-yl}acetamide

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).