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BioLiP

PDB CCD ID: ML5
Number of entries in BioLiP: 2
Chemical formula: C16 H27 N2 O4 P
InChI: InChI=1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m1/s1
InChIKey: FWJRVGZWNDOOFH-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCc1cccc(c1)NC(=O)C(CCP(=O)(O)O)N
CACTVS 3.370CCCCCCc1cccc(NC(=O)[C@H](N)CC[P](O)(O)=O)c1
OpenEye OEToolkits 1.7.6CCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)N
CACTVS 3.370CCCCCCc1cccc(NC(=O)[CH](N)CC[P](O)(O)=O)c1
ACDLabs 12.01O=C(Nc1cc(ccc1)CCCCCC)C(N)CCP(=O)(O)O
Name:{(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid
ChEMBL: CHEMBL1221649
ZINC: ZINC000038190873

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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