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BioLiP

PDB CCD ID: CDY
Number of entries in BioLiP: 1
Chemical formula: C10 H12 Cl N5 O2
InChI: InChI=1S/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1
InChIKey: FNLILOONPKMGST-NTSWFWBYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1nc(c2ncn(c2n1)C3OC(CC3)CO)N
CACTVS 3.341Nc1nc(Cl)nc2n(cnc12)[CH]3CC[CH](CO)O3
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1C3CCC(O3)CO)Cl)N
CACTVS 3.341Nc1nc(Cl)nc2n(cnc12)[C@H]3CC[C@@H](CO)O3
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1[C@H]3CC[C@H](O3)CO)Cl)N
Name:2-CHLORODIDEOXYADENOSINE
DrugBank: DB02103
ZINC: ZINC000001614293
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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