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BioLiP

PDB CCD ID: N3E
Number of entries in BioLiP: 2
Chemical formula: C15 H21 N3 O7
InChI: InChI=1S/C15H21N3O7/c19-7-9-11(17-4-1-8(2-5-17)14(22)23)12(21)13(25-9)18-6-3-10(20)16-15(18)24/h3,6,8-9,11-13,19,21H,1-2,4-5,7H2,(H,22,23)(H,16,20,24)/t9-,11-,12+,13-/m1/s1
InChIKey: IBEGWFLXVPJKRI-FOUMNBMASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CN(CCC1C(=O)O)C2C(OC(C2O)N3C=CC(=O)NC3=O)CO
OpenEye OEToolkits 1.5.0C1CN(CCC1C(=O)O)[C@@H]2[C@H](O[C@H]([C@H]2O)N3C=CC(=O)NC3=O)CO
CACTVS 3.341OC[C@H]1O[C@H]([C@@H](O)[C@@H]1N2CC[C@H](CC2)C(O)=O)N3C=CC(=O)NC3=O
ACDLabs 10.04O=C(O)C3CCN(C2C(OC(N1C(=O)NC(=O)C=C1)C2O)CO)CC3
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1N2CC[CH](CC2)C(O)=O)N3C=CC(=O)NC3=O
Name:1-[3-(4-CARBOXYPIPERIDIN-1-YL)-3-DEOXY-BETA-D-ARABINOFURANOSYL]PYRIMIDINE-2,4(1H,3H)-DIONE;
3-N-PIPERIDINE-4-CARBOXYL-3-DEOXY-ARA-URIDINE
ChEMBL: CHEMBL469949
ZINC: ZINC000024805486
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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