SEQ2FUN

BioLiP

PDB CCD ID: A1B26
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N3 O S
InChI: InChI=1S/C16H19N3OS/c1-21-15-7-3-2-5-12(15)9-16(20)19-8-4-6-14(19)13-10-17-11-18-13/h2-3,5,7,10-11,14H,4,6,8-9H2,1H3,(H,17,18)/t14-/m1/s1
InChIKey: IQMOOOOGYWCBAO-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1ccccc1CC(=O)N2CCC[C@@H]2c3[nH]cnc3
OpenEye OEToolkits 3.1.0.0CSc1ccccc1CC(=O)N2CCC[C@@H]2c3cnc[nH]3
ACDLabs 14.52O=C(Cc1ccccc1SC)N1CCCC1c1[NH]cnc1
OpenEye OEToolkits 3.1.0.0CSc1ccccc1CC(=O)N2CCCC2c3cnc[nH]3
CACTVS 3.385CSc1ccccc1CC(=O)N2CCC[CH]2c3[nH]cnc3
Name:1-[(2R)-2-(1H-imidazol-5-yl)pyrrolidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one
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).