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BioLiP

PDB CCD ID: 5YL
Number of entries in BioLiP: 10
Chemical formula: C14 H26 N3 O9 P
InChI: InChI=1S/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/t9-,10+,11-/m0/s1
InChIKey: BMATWAHJJFXMFA-AXFHLTTASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CNC1=C(CCCCC[P](O)(O)=O)C(=O)NC(=O)N1
OpenEye OEToolkits 1.5.0C(CCC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O)CCP(=O)(O)O
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@@H](O)CNC1=C(CCCCC[P](O)(O)=O)C(=O)NC(=O)N1
ACDLabs 10.04O=C1NC(NCC(O)C(O)C(O)CO)=C(C(=O)N1)CCCCCP(=O)(O)O
OpenEye OEToolkits 1.5.0C(CCC1=C(NC(=O)NC1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O)CCP(=O)(O)O
Name:5-(6-D-RIBITYLAMINO-2,4(1H,3H)PYRIMIDINEDIONE-5-YL) PENTYL-1-PHOSPHONIC ACID
DrugBank: DB04266
ZINC: ZINC000003871086
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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