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BioLiP

PDB CCD ID: A40
Number of entries in BioLiP: 0
Chemical formula: C11 H17 N6 O6 P
InChI: InChI=1S/C11H17N6O6P/c1-13-11-15-9(12)8-10(16-11)17(4-14-8)7-2-5(18)6(23-7)3-22-24(19,20)21/h4-7,18H,2-3H2,1H3,(H2,19,20,21)(H3,12,13,15,16)/t5-,6+,7+/m0/s1
InChIKey: CADXCCUKYVHUJO-RRKCRQDMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CNc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1
OpenEye OEToolkits 1.5.0CNc1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0CNc1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N
CACTVS 3.341CNc1nc(N)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c2n1
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(nc(nc12)NC)N)CC3O
Name:N2-METHYL 2'-DEOXYADENOSINE 5'-MONOPHOSPHATE
ZINC: ZINC000058638479
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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