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BioLiP Library

PDB CCD ID: 3ZE
Number of entries in BioLiP: 8
Chemical formula: C11 H15 N6 O6 P
InChI: InChI=1S/C11H15N6O6P/c12-11-14-9-8(10(20)15-11)13-4-17(9)5-1-16(2-6(5)18)7(19)3-24(21,22)23/h4-6,18H,1-3H2,(H2,21,22,23)(H3,12,14,15,20)/t5-,6+/m0/s1
InChIKey: PIHCTBQWWHFPNB-NTSWFWBYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@H]3CN(C[C@H]3O)C(=O)C[P](O)(O)=O
ACDLabs 12.01O=C(N3CC(n1c2N=C(N)NC(=O)c2nc1)C(O)C3)CP(=O)(O)O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3CN(C[C@H]3O)C(=O)CP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3CN(C[CH]3O)C(=O)C[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3CN(CC3O)C(=O)CP(=O)(O)O)N=C(NC2=O)N
Name:{2-[(3S,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl}phosphonic acid
ChEMBL: CHEMBL2420978
ZINC: ZINC000096913403
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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