SEQ2FUN

BioLiP

PDB CCD ID: SPP
Number of entries in BioLiP: 1
Chemical formula: C22 H28 N6 O3 S
InChI: InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3
InChIKey: WHBIGIKBNXZKFE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(ccc4[nH]3)NS(=O)(=O)C
CACTVS 3.370CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3[nH]c4ccc(N[S](C)(=O)=O)cc4c3
ACDLabs 12.01O=C(c2cc1cc(NS(=O)(=O)C)ccc1n2)N4CCN(c3ncccc3NC(C)C)CC4
Name:(1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METHYLAMINO)PYRIDINYL]PIPERAZINE;
Delavirdine
ChEMBL: CHEMBL593
DrugBank: DB00705
ZINC: ZINC000018516586
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).