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BioLiP Library

PDB CCD ID: 8LB
Number of entries in BioLiP: 1
Chemical formula: C21 H35 N4 O7 P
InChI: InChI=1S/C21H35N4O7P/c1-15(2)12-18(19(26)24-17(20(27)28)10-6-7-11-22)25-33(30,31)14-23-21(29)32-13-16-8-4-3-5-9-16/h3-5,8-9,15,17-18H,6-7,10-14,22H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H2,25,30,31)/t17-,18-/m0/s1
InChIKey: QNYUXDGTIPHQBZ-ROUUACIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NC(CCCCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.385CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CCCCN)C(O)=O
CACTVS 3.385CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O
Name:(2~{S})-6-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoic acid
ChEMBL: CHEMBL4071227
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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