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BioLiP

PDB CCD ID: CL9
Number of entries in BioLiP: 4
Chemical formula: C10 H12 Cl N5 O3
InChI: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
InChIKey: PTOAARAWEBMLNO-KVQBGUIXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1nc(Cl)nc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3
CACTVS 3.341Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3
ACDLabs 10.04Clc1nc(c2ncn(c2n1)C3OC(C(O)C3)CO)N
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)Cl)N
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1C3CC(C(O3)CO)O)Cl)N
Name:2-chloro-2'-deoxyadenosine
ChEMBL: CHEMBL1619
DrugBank: DB00242
ZINC: ZINC000003798064
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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