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BioLiP

PDB CCD ID: JMQ
Number of entries in BioLiP: 2
Chemical formula: C12 H16 N4 O4
InChI: InChI=1S/C12H16N4O4/c17-4-7-11(19)8(18)3-16(7)2-6-1-13-10-9(6)14-5-15-12(10)20/h1,5,7-8,11,13,17-19H,2-4H2,(H,14,15,20)/t7-,8+,11-/m1/s1
InChIKey: OKGGSJRJIFFOGK-VHSKPIJISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2c[nH]c3C(=O)NC=Nc23
ACDLabs 12.01O=C2NC=Nc1c(cnc12)CN3C(C(O)C(O)C3)CO
OpenEye OEToolkits 1.7.0c1c(c2c([nH]1)C(=O)NC=N2)CN3CC(C(C3CO)O)O
OpenEye OEToolkits 1.7.0c1c(c2c([nH]1)C(=O)NC=N2)C[N@]3C[C@@H]([C@@H]([C@H]3CO)O)O
CACTVS 3.370OC[CH]1[CH](O)[CH](O)CN1Cc2c[nH]c3C(=O)NC=Nc23
Name:7-(((2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
ChEMBL: CHEMBL493456
ZINC: ZINC000038878792
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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