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BioLiP Library

PDB CCD ID: 8JQ
Number of entries in BioLiP: 1
Chemical formula: C17 H29 N4 O5 P
InChI: InChI=1S/C17H29N4O5P/c1-13(2)10-15(16(22)19-9-8-18)21-27(24,25)12-20-17(23)26-11-14-6-4-3-5-7-14/h3-7,13,15H,8-12,18H2,1-2H3,(H,19,22)(H,20,23)(H2,21,24,25)/t15-/m0/s1
InChIKey: PVGHXKGUTYHASF-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)NCCN)NP(=O)(CNC(=O)OCc1ccccc1)O
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NCCN)NP(=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.385CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCN
CACTVS 3.385CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCN
Name:~{N}-[(2~{S})-1-(2-azanylethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
ChEMBL: CHEMBL4089068
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)(download the PDF file).
  • 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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