SEQ2FUN

BioLiP

PDB CCD ID: A1B5V
Number of entries in BioLiP: 2
Chemical formula: C16 H21 Br N2 O2 S
InChI: InChI=1S/C16H21BrN2O2S/c1-22-14-5-4-13(17)9-12(14)10-15(20)19-7-2-3-11(6-8-19)16(18)21/h4-5,9,11H,2-3,6-8,10H2,1H3,(H2,18,21)/t11-/m0/s1
InChIKey: CVDDTGFVMVUXPC-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CSc1ccc(cc1CC(=O)N2CCCC(CC2)C(=O)N)Br
OpenEye OEToolkits 3.1.0.0CSc1ccc(cc1CC(=O)N2CCC[C@@H](CC2)C(=O)N)Br
CACTVS 3.385CSc1ccc(Br)cc1CC(=O)N2CCC[C@@H](CC2)C(N)=O
CACTVS 3.385CSc1ccc(Br)cc1CC(=O)N2CCC[CH](CC2)C(N)=O
ACDLabs 14.52O=C(Cc1cc(Br)ccc1SC)N1CCCC(CC1)C(N)=O
Name:(4S)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}azepane-4-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).