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BioLiP

PDB CCD ID: 3AU
Number of entries in BioLiP: 1
Chemical formula: C13 H20 N3 O11 P
InChI: InChI=1S/C13H20N3O11P/c14-6(12(20)21)1-3-15-8(17)2-4-16(13(15)22)11-10(19)9(18)7(27-11)5-26-28(23,24)25/h2,4,6-7,9-11,18-19H,1,3,5,14H2,(H,20,21)(H2,23,24,25)/t6-,7+,9+,10+,11+/m0/s1
InChIKey: CJKRCYMKRHIIKR-CNYIRLTGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(N)CCN1C(=O)C=CN(C1=O)C2OC(C(O)C2O)COP(=O)(O)O
OpenEye OEToolkits 1.7.0C1=CN(C(=O)N(C1=O)CCC(C(=O)O)N)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.370N[CH](CCN1C(=O)C=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O)C(O)=O
OpenEye OEToolkits 1.7.0C1=CN(C(=O)N(C1=O)CC[C@@H](C(=O)O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
CACTVS 3.370N[C@@H](CCN1C(=O)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)C(O)=O
Name:3-[(3S)-3-amino-3-carboxypropyl]uridine 5'-(dihydrogen phosphate)
ZINC: ZINC000064436991
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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