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BioLiP

PDB CCD ID: LKC
Number of entries in BioLiP: 0
Chemical formula: C11 H15 N3 O5
InChI: InChI=1S/C11H15N3O5/c1-5-2-14(10(17)13-8(5)12)9-6-7(16)11(3-15,19-9)4-18-6/h2,6-7,9,15-16H,3-4H2,1H3,(H2,12,13,17)/t6-,7+,9-,11+/m1/s1
InChIKey: NELYIRACPIJATH-SZVQBCOZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1=CN([CH]2O[C]3(CO)CO[CH]2[CH]3O)C(=O)N=C1N
CACTVS 3.341CC1=CN([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3O)C(=O)N=C1N
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)N=C1N)C2C3C(C(O2)(CO3)CO)O
ACDLabs 10.04O=C1N=C(N)C(=CN1C3OC2(C(O)C3OC2)CO)C
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)CO)O
Name:4-AMINO-1-[(1S,3R,4R,7S)-7-HYDROXY-1-(HYDROXYMETHYL)-2,5-DIOXABICYCLO[2.2.1]HEPT-3-YL]-5-METHYLPYRIMIDIN-2(1H)-ONE
ZINC: ZINC000006504946
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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