BioLiP

PDB

BioLiP

PDB CCD ID:

TWI

Number of entries in BioLiP:

Chemical formula:

C21 H18 Cl F3 N4 O2

InChI:

InChI=1S/C21H18ClF3N4O2/c1-29-14-5-4-11(27-13-6-7-26-19(23)15(13)22)8-12(14)16-17(20(29)30)31-9-21(24,25)18(28-16)10-2-3-10/h4-8,10,18,28H,2-3,9H2,1H3,(H,26,27)/t18-/m0/s1

InChIKey:

MCRHRRIGPAVFNY-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1c2ccc(cc2C3=C(C1=O)OCC([C@@H](N3)C4CC4)(F)F)Nc5ccnc(c5Cl)F
OpenEye OEToolkits 2.0.7	CN1c2ccc(cc2C3=C(C1=O)OCC(C(N3)C4CC4)(F)F)Nc5ccnc(c5Cl)F
CACTVS 3.385	CN1C(=O)C2=C(N[CH](C3CC3)C(F)(F)CO2)c4cc(Nc5ccnc(F)c5Cl)ccc14
CACTVS 3.385	CN1C(=O)C2=C(N[C@@H](C3CC3)C(F)(F)CO2)c4cc(Nc5ccnc(F)c5Cl)ccc14

Name:

(2~{S})-10-[(3-chloranyl-2-fluoranyl-pyridin-4-yl)amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one

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).