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BioLiP

PDB CCD ID: PMU
Number of entries in BioLiP: 1
Chemical formula: C17 H22 N4 O3
InChI: InChI=1S/C17H22N4O3/c1-9(2)12-6-13(20-17(18)19-12)11-5-10(3-4-14(11)22)21-7-15(23)16(24)8-21/h3-6,9,15-16,22-24H,7-8H2,1-2H3,(H2,18,19,20)/t15-,16-/m0/s1
InChIKey: VIUGBRHEHAGOFV-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)c1cc(nc(n1)N)c2cc(ccc2O)N3CC(C(C3)O)O
CACTVS 3.370CC(C)c1cc(nc(N)n1)c2cc(ccc2O)N3C[C@H](O)[C@@H](O)C3
CACTVS 3.370CC(C)c1cc(nc(N)n1)c2cc(ccc2O)N3C[CH](O)[CH](O)C3
OpenEye OEToolkits 1.7.2CC(C)c1cc(nc(n1)N)c2cc(ccc2O)N3C[C@@H]([C@H](C3)O)O
ACDLabs 12.01n1c(cc(nc1N)c2c(O)ccc(c2)N3CC(O)C(O)C3)C(C)C
Name:(3S,4S)-1-{3-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-4-hydroxyphenyl}pyrrolidine-3,4-diol
ChEMBL: CHEMBL1800452
ZINC: ZINC000072109034
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).
  • 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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