SEQ2FUN

BioLiP

PDB CCD ID: A1AV3
Number of entries in BioLiP: 1
Chemical formula: C23 H28 N4 O4
InChI: InChI=1S/C23H28N4O4/c1-14(2)10-19(27-23(31)20-12-15-6-3-4-8-18(15)26-20)22(30)25-17(13-28)11-16-7-5-9-24-21(16)29/h3-9,12,14,17,19,26,28H,10-11,13H2,1-2H3,(H,24,29)(H,25,30)(H,27,31)/t17-,19-/m0/s1
InChIKey: QGBHNSLEOAYSRW-HKUYNNGSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1=CC=CNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2
CACTVS 3.385CC(C)C[CH](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[CH](CO)CC3=CC=CNC3=O
ACDLabs 12.01O=C1NC=CC=C1CC(CO)NC(=O)C(CC(C)C)NC(=O)c1cc2ccccc2[NH]1
CACTVS 3.385CC(C)C[C@H](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[C@H](CO)CC3=CC=CNC3=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2
Name:N-[(2S)-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
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).