SEQ2FUN

BioLiP

PDB CCD ID: A1B4Y
Number of entries in BioLiP: 2
Chemical formula: C17 H20 N4 O2 S
InChI: InChI=1S/C17H20N4O2S/c1-24-14-7-6-13-12(5-2-8-19-13)15(14)20-17(23)21-9-3-4-11(10-21)16(18)22/h2,5-8,11H,3-4,9-10H2,1H3,(H2,18,22)(H,20,23)/t11-/m0/s1
InChIKey: CYBVNZOMOMLBBC-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CSc1ccc2c(c1NC(=O)N3CCCC(C3)C(=O)N)cccn2
CACTVS 3.385CSc1ccc2ncccc2c1NC(=O)N3CCC[C@@H](C3)C(N)=O
OpenEye OEToolkits 3.1.0.0CSc1ccc2c(c1NC(=O)N3CCC[C@@H](C3)C(=O)N)cccn2
CACTVS 3.385CSc1ccc2ncccc2c1NC(=O)N3CCC[CH](C3)C(N)=O
ACDLabs 14.52O=C(Nc1c2cccnc2ccc1SC)N1CCCC(C1)C(N)=O
Name:(3S)-N~1~-[6-(methylsulfanyl)quinolin-5-yl]piperidine-1,3-dicarboxamide
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).