SEQ2FUN

BioLiP

PDB CCD ID: 1KX
Number of entries in BioLiP: 6
Chemical formula: C14 H18 N6 O
InChI: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(nc(nc2n1C3CC(C=C3)CO)N)NC4CC4
CACTVS 3.370Nc1nc(NC2CC2)c3ncn([CH]4C[CH](CO)C=C4)c3n1
ACDLabs 12.01n1c(c2ncn(c2nc1N)C3C=CC(CO)C3)NC4CC4
OpenEye OEToolkits 1.7.6c1nc2c(nc(nc2n1[C@@H]3C[C@@H](C=C3)CO)N)NC4CC4
CACTVS 3.370Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1
Name:{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol;
Abacavir
ChEMBL: CHEMBL1380
DrugBank: DB01048
ZINC: ZINC000002015928
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).