SEQ2FUN

BioLiP

PDB CCD ID: A1ARC
Number of entries in BioLiP: 1
Chemical formula: C32 H36 N4 O5
InChI: InChI=1S/C32H36N4O5/c1-18-27(34-20(3)29(18)32(40)33-17-28(37)22-11-13-41-14-12-22)16-25-24-15-23(9-10-26(24)36-31(25)39)30(38)35-19(2)21-7-5-4-6-8-21/h4-9,15-16,19,22,28,34,37H,10-14,17H2,1-3H3,(H,33,40)(H,35,38)/b25-16-/t19-,28-/m1/s1
InChIKey: ZZTIMXSGQZCALR-SKWDJENRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1C(=O)NCC(C2CCOCC2)O)C)C=C3C4=CC(=CCC4=NC3=O)C(=O)NC(C)c5ccccc5
CACTVS 3.385C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(C(=O)NC[C@@H](O)C4CCOCC4)c3C)/C2=C1)c5ccccc5
CACTVS 3.385C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(C(=O)NC[CH](O)C4CCOCC4)c3C)C2=C1)c5ccccc5
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1C(=O)NC[C@H](C2CCOCC2)O)C)/C=C\3/C4=CC(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccccc5
ACDLabs 12.01OC(CNC(=O)c1c(C)c(/C=C2/C3=CC(=CCC3=NC2=O)C(=O)NC(C)c2ccccc2)[NH]c1C)C1CCOCC1
Name:(3Z)-3-[(4-{[(2S)-2-hydroxy-2-(oxan-4-yl)ethyl]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).