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BioLiP Library

PDB CCD ID: 6OS
Number of entries in BioLiP: 4
Chemical formula: C11 H13 N5 O3
InChI: InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1
InChIKey: XUGWUUDOWNZAGW-VDAHYXPESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3C=C(CO)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3C=C(CO)[C@@H](O)[C@H]3O
ACDLabs 12.01c1nc2c(c(n1)N)ncn2C3C(C(O)C(=C3)CO)O
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)[C@@H]3C=C([C@H]([C@H]3O)O)CO)N
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C=C(C(C3O)O)CO)N
Name:Neplanocin-A;
(1S,2R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
ChEMBL: CHEMBL8771
ZINC: ZINC000003832328
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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