SEQ2FUN

BioLiP

PDB CCD ID: A1AV7
Number of entries in BioLiP: 1
Chemical formula: C24 H30 N4 O5
InChI: InChI=1S/C24H30N4O5/c1-14(2)10-19(23(31)26-16(13-29)11-15-6-5-9-25-22(15)30)28-24(32)20-12-17-18(27-20)7-4-8-21(17)33-3/h4-9,12,14,16,19,27,29H,10-11,13H2,1-3H3,(H,25,30)(H,26,31)(H,28,32)/t16-,19-/m0/s1
InChIKey: HCSRNUQFJDTQOI-LPHOPBHVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC3=CC=CNC3=O
ACDLabs 12.01O=C1NC=CC=C1CC(CO)NC(=O)C(CC(C)C)NC(=O)c1cc2c(OC)cccc2[NH]1
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](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)c2cc3c([nH]2)cccc3OC
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1=CC=CNC1=O)CO)NC(=O)c2cc3c([nH]2)cccc3OC
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]-4-methoxy-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).