BioLiP

PDB

BioLiP

PDB CCD ID:

1F6

Number of entries in BioLiP:

Chemical formula:

C21 H20 F3 N3 O3

InChI:

InChI=1S/C21H20F3N3O3/c1-26-17-9-8-14(21(22,23)24)12-18(17)27(15-6-4-3-5-7-15)20(29)16(19(26)28)13-25-10-11-30-2/h3-9,12-13,25H,10-11H2,1-2H3/b16-13-

InChIKey:

ZVVPSWCRCLQQOH-SSZFMOIBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CN1c2ccc(cc2N(C(=O)/C(=C\NCCOC)/C1=O)c3ccccc3)C(F)(F)F
CACTVS 3.370	COCCNC=C1C(=O)N(C)c2ccc(cc2N(C1=O)c3ccccc3)C(F)(F)F
CACTVS 3.370	COCCN\C=C/1C(=O)N(C)c2ccc(cc2N(C/1=O)c3ccccc3)C(F)(F)F
OpenEye OEToolkits 1.7.6	CN1c2ccc(cc2N(C(=O)C(=CNCCOC)C1=O)c3ccccc3)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c3ccc1c(N(C(=O)/C(C(=O)N1C)=C\NCCOC)c2ccccc2)c3

Name:

(3Z)-3-{[(2-methoxyethyl)amino]methylidene}-1-methyl-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione

ZINC:

ZINC000103521869

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).