SEQ2FUN

BioLiP

PDB CCD ID: 8LO
Number of entries in BioLiP: 1
Chemical formula: C17 H27 N3 O3
InChI: InChI=1S/C17H27N3O3/c1-5-12-8-7-9-13(6-2)15(12)19-17(22)18-14(10-11(3)4)16(21)20-23/h7-9,11,14,23H,5-6,10H2,1-4H3,(H,20,21)(H2,18,19,22)/t14-/m1/s1
InChIKey: ISOSJSYJSANOPI-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1cccc(c1NC(=O)N[C@H](CC(C)C)C(=O)NO)CC
CACTVS 3.385CCc1cccc(CC)c1NC(=O)N[CH](CC(C)C)C(=O)NO
OpenEye OEToolkits 2.0.6CCc1cccc(c1NC(=O)NC(CC(C)C)C(=O)NO)CC
CACTVS 3.385CCc1cccc(CC)c1NC(=O)N[C@H](CC(C)C)C(=O)NO
Name:(2R)-2-[(2,6-diethylphenyl)carbamoylamino]-4-methyl-N-oxidanyl-pentanamide
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).