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BioLiP Library

PDB CCD ID: 8JH
Number of entries in BioLiP: 1
Chemical formula: C19 H33 N4 O5 P
InChI: InChI=1S/C19H33N4O5P/c1-15(2)12-17(18(24)21-11-7-6-10-20)23-29(26,27)14-22-19(25)28-13-16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14,20H2,1-2H3,(H,21,24)(H,22,25)(H2,23,26,27)/t17-/m0/s1
InChIKey: NELYNJBBQIDLOY-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)NCCCCN)NP(=O)(CNC(=O)OCc1ccccc1)O
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NCCCCN)NP(=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.385CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCCCN
CACTVS 3.385CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCCCN
Name:~{N}-[(2~{S})-1-(4-azanylbutylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
ChEMBL: CHEMBL4089641
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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