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BioLiP

PDB CCD ID: EEW
Number of entries in BioLiP: 2
Chemical formula: C14 H27 N2 O5 P
InChI: InChI=1S/C14H27N2O5P/c1-5-10(6-2)21-13-8-11(22(18,19)20-4)7-12(15)14(13)16-9(3)17/h8,10,12-14H,5-7,15H2,1-4H3,(H,16,17)(H,18,19)/t12-,13+,14+/m0/s1
InChIKey: PYXVXICPPTUQQZ-BFHYXJOUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)[P](O)(=O)OC
OpenEye OEToolkits 2.0.6CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)P(=O)(O)OC
CACTVS 3.385CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)[P](O)(=O)OC
OpenEye OEToolkits 2.0.6CCC(CC)OC1C=C(CC(C1NC(=O)C)N)P(=O)(O)OC
Name:[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-methoxy-phosphinic acid
ChEMBL: CHEMBL3969277
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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