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BioLiP

PDB CCD ID: 3ZF
Number of entries in BioLiP: 2
Chemical formula: C11 H15 N6 O5 P
InChI: InChI=1S/C11H15N6O5P/c12-11-14-9-8(10(19)15-11)13-5-17(9)6-1-2-16(3-6)7(18)4-23(20,21)22/h5-6H,1-4H2,(H2,20,21,22)(H3,12,14,15,19)/t6-/m0/s1
InChIKey: DPSMTUGMQGDYNX-LURJTMIESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N3CCC(n2cnc1c2N=C(N)NC1=O)C3)CP(=O)(O)O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3CCN(C3)C(=O)C[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3CCN(C3)C(=O)CP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@H]3CCN(C3)C(=O)C[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3CCN(C3)C(=O)CP(=O)(O)O)N=C(NC2=O)N
Name:{2-[(3S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl}phosphonic acid
ChEMBL: CHEMBL2420976
ZINC: ZINC000096913400
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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