BioLiP

PDB

BioLiP

PDB CCD ID:

A1APL

Number of entries in BioLiP:

Chemical formula:

C23 H24 F N5 O4

InChI:

InChI=1S/C23H24FN5O4/c1-11-9-31-10-17(11)33-23(30)29-18-6-13-5-14(19(24)20(25)16(13)8-27-18)15-7-28-22-21(12(15)2)26-3-4-32-22/h5-8,11,17,26H,3-4,9-10,25H2,1-2H3,(H,27,29,30)/t11-,17-/m0/s1

InChIKey:

ABFKLHVMHUGOBS-GTNSWQLSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cnc2c1NCCO2)c3cc4cc(ncc4c(c3F)N)NC(=O)O[C@H]5COC[C@@H]5C
CACTVS 3.385	C[CH]1COC[CH]1OC(=O)Nc2cc3cc(c(F)c(N)c3cn2)c4cnc5OCCNc5c4C
CACTVS 3.385	C[C@H]1COC[C@@H]1OC(=O)Nc2cc3cc(c(F)c(N)c3cn2)c4cnc5OCCNc5c4C
OpenEye OEToolkits 2.0.7	Cc1c(cnc2c1NCCO2)c3cc4cc(ncc4c(c3F)N)NC(=O)OC5COCC5C
ACDLabs 12.01	CC1COCC1OC(=O)Nc1cc2cc(c3cnc4OCCNc4c3C)c(F)c(N)c2cn1

Name:

(3R,4S)-4-methyloxolan-3-yl [(6P)-8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

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).