SEQ2FUN

BioLiP

PDB CCD ID: A1B42
Number of entries in BioLiP: 2
Chemical formula: C18 H24 N4 O3 S
InChI: InChI=1S/C18H24N4O3S/c1-26-15-7-6-13(22-9-3-5-16(22)23)10-14(15)20-18(25)21-8-2-4-12(11-21)17(19)24/h6-7,10,12H,2-5,8-9,11H2,1H3,(H2,19,24)(H,20,25)/t12-/m0/s1
InChIKey: BFTJLJDSJHXUFC-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CSc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(=O)N)N3CCCC3=O
ACDLabs 14.52O=C(Nc1cc(ccc1SC)N1CCCC1=O)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0CSc1ccc(cc1NC(=O)N2CCCC(C2)C(=O)N)N3CCCC3=O
CACTVS 3.385CSc1ccc(cc1NC(=O)N2CCC[CH](C2)C(N)=O)N3CCCC3=O
CACTVS 3.385CSc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(N)=O)N3CCCC3=O
Name:(3S)-N~1~-[2-(methylsulfanyl)-5-(2-oxopyrrolidin-1-yl)phenyl]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).