SEQ2FUN

BioLiP

PDB CCD ID: Y3R
Number of entries in BioLiP: 4
Chemical formula: C28 H31 N3 O5 S
InChI: InChI=1S/C28H31N3O5S/c1-3-36-27(34)14-13-26(33)31-30-25(32)12-11-20-7-4-5-10-24(20)28(35)29-19(2)21-8-6-9-22(17-21)23-15-16-37-18-23/h4-10,15-19H,3,11-14H2,1-2H3,(H,29,35)(H,30,32)(H,31,33)
InChIKey: VCEOCCSGIGLDNU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c2cccc(c2)c3cscc3
OpenEye OEToolkits 2.0.7CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c2cccc(c2)c3ccsc3
CACTVS 3.385CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[CH](C)c2cccc(c2)c3cscc3
ACDLabs 12.01O=C(OCC)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c1cccc(c1)c1ccsc1
OpenEye OEToolkits 2.0.7CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c2cccc(c2)c3ccsc3
Name:ethyl 4-oxo-4-(2-{3-[2-({(1S)-1-[(3P)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate
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).