BioLiP

PDB

BioLiP

PDB CCD ID:

O7K

Number of entries in BioLiP:

Chemical formula:

C25 H23 Cl F2 N4 O3

InChI:

InChI=1S/C25H23ClF2N4O3/c1-4-19(34)31-11-17-25(35)30(3)16-9-29-23-13(24(16)32(17)10-12(31)2)8-14(26)20(22(23)28)21-15(27)6-5-7-18(21)33/h5-9,12,17,33H,4,10-11H2,1-3H3/t12-,17-/m1/s1

InChIKey:

PJYYTOVRCBFDTN-SJKOYZFVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1CC2C(=O)N(c3cnc4c(c3N2CC1C)cc(c(c4F)c5c(cccc5F)O)Cl)C
CACTVS 3.385	CCC(=O)N1C[C@H]2N(C[C@H]1C)c3c(cnc4c(F)c(c(Cl)cc34)c5c(O)cccc5F)N(C)C2=O
OpenEye OEToolkits 2.0.7	CCC(=O)N1C[C@@H]2C(=O)N(c3cnc4c(c3N2C[C@H]1C)cc(c(c4F)c5c(cccc5F)O)Cl)C
CACTVS 3.385	CCC(=O)N1C[CH]2N(C[CH]1C)c3c(cnc4c(F)c(c(Cl)cc34)c5c(O)cccc5F)N(C)C2=O

Name:

pyrazinoquinolinone;
(2R,4aR)-3-acryloyl-11-chloro-9-fluoro-10-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1',2':4,5]pyrazino[2,3-c]quinolin-5(6H)-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).