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BioLiP

PDB CCD ID: 6CR
Number of entries in BioLiP: 1
Chemical formula: C10 H12 Cl N5 O4
InChI: InChI=1S/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
InChIKey: TXWHPSZYRUHEGT-UUOKFMHZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1nc(Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)CO)O)O)nc(nc2Cl)N
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)nc(nc2Cl)N
CACTVS 3.370Nc1nc(Cl)c2ncn([CH]3O[CH](CO)[CH](O)[CH]3O)c2n1
ACDLabs 12.01Clc3nc(nc1c3ncn1C2OC(C(O)C2O)CO)N
Name:6-chloro-9-(beta-D-ribofuranosyl)-9H-purin-2-amine
ChEMBL: CHEMBL244169
ZINC: ZINC000003861763
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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