SEQ2FUN

BioLiP

PDB CCD ID: 8KK
Number of entries in BioLiP: 1
Chemical formula: C18 H31 N4 O5 P
InChI: InChI=1S/C18H31N4O5P/c1-14(2)11-16(17(23)20-10-6-9-19)22-28(25,26)13-21-18(24)27-12-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13,19H2,1-2H3,(H,20,23)(H,21,24)(H2,22,25,26)/t16-/m0/s1
InChIKey: YXKYWNUEXNHFHI-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NCCCN)NP(=O)(CNC(=O)OCc1ccccc1)O
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)NCCCN)NP(=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.385CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCCN
CACTVS 3.385CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCCN
Name:~{N}-[(2~{S})-1-(3-azanylpropylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
ChEMBL: CHEMBL4099785
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).