SEQ2FUN

BioLiP

PDB CCD ID: EEH
Number of entries in BioLiP: 2
Chemical formula: C33 H40 N4 O4 S
InChI: InChI=1S/C33H40N4O4S/c1-22-26-10-6-7-11-28(26)42-29(22)20-30(38)35-25-14-12-24(13-15-25)19-32(40)37-17-16-36(21-31(39)34-2)33(41)27(37)18-23-8-4-3-5-9-23/h3-11,24-25,27H,12-21H2,1-2H3,(H,34,39)(H,35,38)/t24-,25+,27-/m0/s1
InChIKey: OQRVFGJGKMZWJF-WEWMWRJBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2ccccc2sc1CC(=O)NC3CCC(CC3)CC(=O)N4CCN(C(=O)[C@@H]4Cc5ccccc5)CC(=O)NC
CACTVS 3.385CNC(=O)CN1CCN([C@@H](Cc2ccccc2)C1=O)C(=O)C[C@@H]3CC[C@@H](CC3)NC(=O)Cc4sc5ccccc5c4C
CACTVS 3.385CNC(=O)CN1CCN([CH](Cc2ccccc2)C1=O)C(=O)C[CH]3CC[CH](CC3)NC(=O)Cc4sc5ccccc5c4C
OpenEye OEToolkits 1.7.6Cc1c2ccccc2sc1CC(=O)NC3CCC(CC3)CC(=O)N4CCN(C(=O)C4Cc5ccccc5)CC(=O)NC
Name:N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide
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).