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BioLiP

PDB CCD ID: A1BBE
Number of entries in BioLiP: 1
Chemical formula: C12 H18 N5 O5 P
InChI: InChI=1S/C12H18N5O5P/c13-12-11-10(15-6-16-12)7(1-14-11)2-17-3-8(9(18)4-17)5-22-23(19,20)21/h1,6,8-9,14,18H,2-5H2,(H2,13,15,16)(H2,19,20,21)/t8-,9+/m1/s1
InChIKey: QPUSNADQSHKIFF-BDAKNGLRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)COP(=O)(O)O
CACTVS 3.385Nc1ncnc2c(CN3C[CH](O)[CH](CO[P](O)(O)=O)C3)c[nH]c12
CACTVS 3.385Nc1ncnc2c(CN3C[C@H](O)[C@@H](CO[P](O)(O)=O)C3)c[nH]c12
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)COP(=O)(O)O
ACDLabs 14.52O=P(O)(O)OCC1CN(Cc2c[NH]c3c2ncnc3N)CC1O
Name:{(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}methyl dihydrogen phosphate
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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