SEQ2FUN

BioLiP

PDB CCD ID: NK3
Number of entries in BioLiP: 6
Chemical formula: C23 H24 N2 O2 S
InChI: InChI=1S/C23H24N2O2S/c1-13-11-18(26)19(16-7-5-15(6-8-16)14(2)12-25(3)4)20-17-9-10-28-22(17)23(27)24-21(13)20/h5-11,14,26H,12H2,1-4H3,(H,24,27)/t14-/m0/s1
InChIKey: XCFRUAOZMVFDPQ-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(c-2c1NC(=O)c3c2ccs3)c4ccc(cc4)[C@@H](C)CN(C)C)O
OpenEye OEToolkits 2.0.7Cc1cc(c(c-2c1NC(=O)c3c2ccs3)c4ccc(cc4)C(C)CN(C)C)O
CACTVS 3.385C[C@@H](CN(C)C)c1ccc(cc1)c2c(O)cc(C)c3NC(=O)c4sccc4c23
CACTVS 3.385C[CH](CN(C)C)c1ccc(cc1)c2c(O)cc(C)c3NC(=O)c4sccc4c23
ACDLabs 12.01CN(C)CC(C)c1ccc(cc1)c1c2c(NC(=O)c3sccc32)c(C)cc1O
Name:OTS964
ChEMBL: CHEMBL3672369
ZINC: ZINC000149881647
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).