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BioLiP

PDB CCD ID: 5MC
Number of entries in BioLiP: 1
Chemical formula: C10 H16 N3 O8 P
InChI: InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1
InChIKey: NJQONZSFUKNYOY-JXOAFFINSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N=C1N
CACTVS 3.341CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N=C1N
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
ACDLabs 10.04O=C1N=C(N)C(=CN1C2OC(C(O)C2O)COP(=O)(O)O)C
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O
Name:5-METHYLCYTIDINE-5'-MONOPHOSPHATE
ChEMBL: CHEMBL72388
DrugBank: DB01995
ZINC: ZINC000013511986
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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