SEQ2FUN

BioLiP

PDB CCD ID: NVG
Number of entries in BioLiP: 2
Chemical formula: C19 H22 N6 O5
InChI: InChI=1S/C19H22N6O5/c20-13-7-8-25(19(29)24-13)18-17(28)16(27)12(30-18)9-21-15(26)6-5-14-22-10-3-1-2-4-11(10)23-14/h1-4,7-8,12,16-18,27-28H,5-6,9H2,(H,21,26)(H,22,23)(H2,20,24,29)/t12-,16+,17+,18+/m0/s1
InChIKey: IHRYIMVLMZNCKA-FCRVUTKVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)[nH]c(n2)CCC(=O)NCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)[nH]c(n2)CCC(=O)NC[C@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CNC(=O)CCc3[nH]c4ccccc4n3)[CH](O)[CH]2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H](CNC(=O)CCc3[nH]c4ccccc4n3)[C@@H](O)[C@H]2O
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)CCc3nc4ccccc4n3
Name:4-AMINO-1-(5-{[3-(1H-BENZIMIDAZOL-2-YL)PROPANOYL]AMINO}-5-DEOXY-ALPHA-L-LYXOFURANOSYL)PYRIMIDIN-2(1H)-ONE
ZINC: ZINC000016052576
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).