SEQ2FUN

BioLiP

PDB CCD ID: 4XI
Number of entries in BioLiP: 1
Chemical formula: C25 H26 Cl N3 O2 S
InChI: InChI=1S/C25H26ClN3O2S/c1-28-14-12-25(13-15-28)20-4-2-3-5-21(20)29(23(25)17-6-8-18(26)9-7-17)16-19-10-11-22(32-19)24(30)27-31/h2-11,23,31H,12-16H2,1H3,(H,27,30)/t23-/m0/s1
InChIKey: DLQYRYFSBDRUBH-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCC2(CC1)[CH](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7CN1CCC2(CC1)c3ccccc3N([C@H]2c4ccc(cc4)Cl)Cc5ccc(s5)C(=O)NO
OpenEye OEToolkits 2.0.7CN1CCC2(CC1)c3ccccc3N(C2c4ccc(cc4)Cl)Cc5ccc(s5)C(=O)NO
CACTVS 3.385CN1CCC2(CC1)[C@@H](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5ccc(Cl)cc5
Name:5-[[(2S)-2-(4-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-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).