SEQ2FUN

BioLiP

PDB CCD ID: A1ARE
Number of entries in BioLiP: 1
Chemical formula: C29 H32 N4 O4
InChI: InChI=1S/C29H32N4O4/c1-16(15-37-5)30-29(36)26-17(2)25(31-19(26)4)14-23-22-13-21(11-12-24(22)33-28(23)35)27(34)32-18(3)20-9-7-6-8-10-20/h6-11,13-14,16,18,31H,12,15H2,1-5H3,(H,30,36)(H,32,34)/b23-14-/t16-,18+/m0/s1
InChIKey: JDMXFAOBJOWKMQ-NVULIICISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1C(=O)NC(C)COC)C)C=C2C3=CC(=CCC3=NC2=O)C(=O)NC(C)c4ccccc4
ACDLabs 12.01CC(COC)NC(=O)c1c(C)[NH]c(/C=C2\C(=O)N=C3CC=C(C=C23)C(=O)NC(C)c2ccccc2)c1C
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1C(=O)N[C@@H](C)COC)C)/C=C\2/C3=CC(=CCC3=NC2=O)C(=O)N[C@H](C)c4ccccc4
CACTVS 3.385COC[CH](C)NC(=O)c1c(C)[nH]c(C=C2C(=O)N=C3CC=C(C=C23)C(=O)N[CH](C)c4ccccc4)c1C
CACTVS 3.385COC[C@H](C)NC(=O)c1c(C)[nH]c(/C=C/2C(=O)N=C3CC=C(C=C/23)C(=O)N[C@H](C)c4ccccc4)c1C
Name:(3Z)-3-[(4-{[(2S)-1-methoxypropan-2-yl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-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).