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BioLiP

PDB CCD ID: 8KN
Number of entries in BioLiP: 1
Chemical formula: C20 H33 N4 O7 P
InChI: InChI=1S/C20H33N4O7P/c1-14(2)11-17(18(25)23-16(19(26)27)9-6-10-21)24-32(29,30)13-22-20(28)31-12-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13,21H2,1-2H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/t16-,17-/m0/s1
InChIKey: WVIBWHYQVPNZPE-IRXDYDNUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NC(CCCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)N[C@@H](CCCN)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](CCCN)C(O)=O
CACTVS 3.385CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN)C(O)=O
Name:(2~{S})-5-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid
ChEMBL: CHEMBL4084283
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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