BioLiP

PDB

BioLiP

PDB CCD ID:

A1CII

Number of entries in BioLiP:

Chemical formula:

C25 H20 Cl F5 N4 O2

InChI:

InChI=1S/C25H20ClF5N4O2/c1-3-18(36)34-4-5-35-12(9-34)10-37-17-8-33-23-14(24(17)35)6-15(26)19(22(23)28)13-7-16(32)21(27)11(2)20(13)25(29,30)31/h3,6-8,12H,1,4-5,9-10,32H2,2H3/t12-/m1/s1

InChIKey:

DNDDKPAWCOTOAU-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(F)c(N)cc(c2c(Cl)cc3c(ncc4OC[C@H]5CN(CCN5c34)C(=O)C=C)c2F)c1C(F)(F)F
OpenEye OEToolkits 3.1.0.0	Cc1c(c(cc(c1F)N)c2c(cc3c(c2F)ncc4c3N5CCN(CC5CO4)C(=O)C=C)Cl)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	Cc1c(c(cc(c1F)N)c2c(cc3c(c2F)ncc4c3N5CCN(C[C@@H]5CO4)C(=O)C=C)Cl)C(F)(F)F
CACTVS 3.385	Cc1c(F)c(N)cc(c2c(Cl)cc3c(ncc4OC[CH]5CN(CCN5c34)C(=O)C=C)c2F)c1C(F)(F)F
ACDLabs 14.52	FC(F)(F)c1c(C)c(F)c(N)cc1c1c(Cl)cc2c3c(cnc2c1F)OCC1CN(CCN13)C(=O)C=C

Name:

1-[(4aR,10P,13R)-10-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-chloro-9-fluoro-1,2,4a,5-tetrahydropyrazino[1',2':4,5][1,4]oxazino[2,3-c]quinolin-3(4H)-yl]prop-2-en-1-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).