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BioLiP

PDB CCD ID: IMU
Number of entries in BioLiP: 8
Chemical formula: C11 H16 N5 O7 P
InChI: InChI=1S/C11H16N5O7P/c12-11-15-5-3(1-13-7(5)10(19)16-11)6-9(18)8(17)4(14-6)2-23-24(20,21)22/h1,4,6,8-9,13-14,17-18H,2H2,(H2,20,21,22)(H3,12,15,16,19)/t4-,6+,8-,9+/m1/s1
InChIKey: IQLBECLICFDTTF-PVEDRDFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC1=Nc2c([nH]cc2[C@@H]3N[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N1
ACDLabs 10.04O=P(OCC3NC(c2c1N=C(N)NC(=O)c1nc2)C(O)C3O)(O)O
CACTVS 3.341NC1=Nc2c([nH]cc2[CH]3N[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C(=O)N1
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)C(=O)NC(=N2)N)C3C(C(C(N3)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](N3)COP(=O)(O)O)O)O
Name:PHOSPHORIC ACID MONO-[5-(2-AMINO-4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-3,4-DIHYDROXY-PYRROLIDIN-2-YLMETHYL] ESTER;
MODIFIED QUANOSINE-5-PHOSPHATE
ChEMBL: CHEMBL1233603
ZINC: ZINC000015298459
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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