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BioLiP

PDB CCD ID: ND7
Number of entries in BioLiP: 2
Chemical formula: C10 H15 N6 O6 P
InChI: InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey: LDEMREUBLBGZBO-KQYNXXCUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(N)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](N)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](N)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01OP(OCC3C(C(O)C(n1cnc2c1ncnc2N)O3)O)(=O)N
Name:5'-O-[(S)-amino(hydroxy)phosphoryl]adenosine
ChEMBL: CHEMBL583986
ZINC: ZINC000004096224
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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