SEQ2FUN

BioLiP

PDB CCD ID: A1BWL
Number of entries in BioLiP: 2
Chemical formula: C24 H23 F N6 O3
InChI: InChI=1S/C24H23FN6O3/c1-12-16(10-30-23-22(12)28-5-6-33-23)15-7-14-8-19(29-11-17(14)21(27)20(15)25)31-24(32)34-18-4-2-3-13(18)9-26/h7-8,10-11,13,18,28H,2-6,27H2,1H3,(H,29,31,32)/t13-,18+/m0/s1
InChIKey: CSFJGHIDSVDFSM-SCLBCKFNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1c(cnc2c1NCCO2)c3cc4cc(ncc4c(c3F)N)NC(=O)O[C@@H]5CCC[C@H]5C#N
CACTVS 3.385Cc1c2NCCOc2ncc1c3cc4cc(NC(=O)O[CH]5CCC[CH]5C#N)ncc4c(N)c3F
CACTVS 3.385Cc1c2NCCOc2ncc1c3cc4cc(NC(=O)O[C@@H]5CCC[C@H]5C#N)ncc4c(N)c3F
ACDLabs 14.52N#CC1CCCC1OC(=O)Nc1cc2cc(c3cnc4OCCNc4c3C)c(F)c(N)c2cn1
OpenEye OEToolkits 3.1.0.0Cc1c(cnc2c1NCCO2)c3cc4cc(ncc4c(c3F)N)NC(=O)OC5CCCC5C#N
Name:(1R,2S)-2-cyanocyclopentyl [(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).