BioLiP

PDB

BioLiP

PDB CCD ID:

A1A8U

Number of entries in BioLiP:

Chemical formula:

C22 H23 F2 N3 O3

InChI:

InChI=1S/C22H23F2N3O3/c1-25-17-7-10-22(12-16(23)24)9-6-13-4-2-3-5-14(13)20(22)27(17)26-11-8-15(28)19(29)18(26)21(25)30/h2-5,8,11,16-17,20,29H,6-7,9-10,12H2,1H3/t17-,20+,22+/m0/s1

InChIKey:

LMCZKNOBXDZFOL-UCNVEGJOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C2CCC3(CCc4ccccc4C3N2N5C=CC(=O)C(=C5C1=O)O)CC(F)F
CACTVS 3.385	CN1[CH]2CC[C]3(CCc4ccccc4[CH]3N2N5C=CC(=O)C(=C5C1=O)O)CC(F)F
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CN1[C@@H]2CC[C@]3(CCc4ccccc4[C@H]3N2N5C=CC(=O)C(=C5C1=O)O)CC(F)F
ACDLabs 14.52	FC(F)CC12CCc3ccccc3C2N2N3C=CC(=O)C(O)=C3C(=O)N(C)C2CC1

Name:

(2aS,4aR,10bS,11S,12R)-4a-(2,2-difluoroethyl)-16-hydroxy-2-methyl-2,2a,3,4,4a,5,6,10b-octahydrobenzo[h]pyrido[1',2':1,6][1,2,4]triazino[2,3-a]quinoline-1,15-dione

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).