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BioLiP

PDB CCD ID: C2L
Number of entries in BioLiP: 0
Chemical formula: C13 H22 N3 O9 P
InChI: InChI=1S/C13H22N3O9P/c1-7-5-16(13(18)15-11(7)14)12-9(17)10(23-4-3-22-2)8(25-12)6-24-26(19,20)21/h5,8-10,12,17H,3-4,6H2,1-2H3,(H2,14,15,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1
InChIKey: DVYXLKQTQMTZSH-DNRKLUKYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COCCO[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C)C(=NC2=O)N
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)OCCOC)O
CACTVS 3.341COCCO[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C)C(=NC2=O)N
ACDLabs 10.04O=C1N=C(N)C(=CN1C2OC(C(OCCOC)C2O)COP(=O)(O)O)C
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)OCCOC)O
Name:5-METHYL-3'-O-METHOXYETHYL CYTIDINE 5'-MONOPHOSPHATE
ZINC: ZINC000058638685
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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