SEQ2FUN

BioLiP

PDB CCD ID: PKT
Number of entries in BioLiP: 1
Chemical formula: C25 H32 N4 O3 S
InChI: InChI=1S/C25H32N4O3S/c1-25(2,3)32-24(31)29-20(13-19-16-27-22-9-5-4-8-21(19)22)17-33-12-10-23(30)28-15-18-7-6-11-26-14-18/h4-9,11,14,16,20,27H,10,12-13,15,17H2,1-3H3,(H,28,30)(H,29,31)/t20-/m0/s1
InChIKey: KSORMZFPXQKUAB-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CSCCC(=O)NCc3cccnc3
ACDLabs 12.01O=C(OC(C)(C)C)NC(CSCCC(=O)NCc1cccnc1)Cc3c2ccccc2nc3
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSCCC(=O)NCc3cccnc3
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc2c[nH]c3ccccc23
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CSCCC(=O)NCc1cccnc1)Cc2c[nH]c3ccccc23
Name:tert-butyl [(2S)-1-(1H-indol-3-yl)-3-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)propan-2-yl]carbamate
ChEMBL: CHEMBL3814877
ZINC: ZINC000263620672
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).