SEQ2FUN

BioLiP

PDB CCD ID: JN8
Number of entries in BioLiP: 4
Chemical formula: C22 H27 N3 O4 S2
InChI: InChI=1S/C22H27N3O4S2/c1-2-23-22(28)25-10-9-16-17(13-25)31-20(24-18(26)12-15-8-5-11-30-15)19(16)21(27)29-14-6-3-4-7-14/h5,8,11,14H,2-4,6-7,9-10,12-13H2,1H3,(H,23,28)(H,24,26)
InChIKey: TWWIEHZKMVMPFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OC4CCCC4
ACDLabs 12.01O=C(OC1CCCC1)c2c4c(sc2NC(=O)Cc3sccc3)CN(C(=O)NCC)CC4
OpenEye OEToolkits 1.7.2CCNC(=O)N1CCc2c(sc(c2C(=O)OC3CCCC3)NC(=O)Cc4cccs4)C1
Name:cyclopentyl 6-(ethylcarbamoyl)-2-[(thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
ChEMBL: CHEMBL1923065
ZINC: ZINC000073196356
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).