SEQ2FUN

BioLiP

PDB CCD ID: A1BQE
Number of entries in BioLiP: 1
Chemical formula: C15 H19 Br N2 O2 S
InChI: InChI=1S/C15H19BrN2O2S/c1-21-13-5-4-12(16)7-11(13)8-14(19)18-6-2-3-10(9-18)15(17)20/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,17,20)/t10-/m0/s1
InChIKey: CJGWUQPZRLLSPL-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CSc1ccc(cc1CC(=O)N2CCC[C@@H](C2)C(=O)N)Br
CACTVS 3.385CSc1ccc(Br)cc1CC(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385CSc1ccc(Br)cc1CC(=O)N2CCC[C@@H](C2)C(N)=O
ACDLabs 14.52O=C(Cc1cc(Br)ccc1SC)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0CSc1ccc(cc1CC(=O)N2CCCC(C2)C(=O)N)Br
Name:(3S)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}piperidine-3-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).