SEQ2FUN

BioLiP

PDB CCD ID: D42
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N7 O2 S
InChI: InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)
InChIKey: KRKQVGZXTNLQSV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN1CCN(CC1)NC(=O)Nc2cccc3c4n[nH]c(c5sc(C)nc5C)c4C(=O)c23
ACDLabs 10.04O=C(NN1CCN(C)CC1)Nc2cccc3c2C(=O)c4c(nnc34)c5sc(nc5C)C
OpenEye OEToolkits 1.5.0Cc1c(sc(n1)C)c2c3c(n[nH]2)-c4cccc(c4C3=O)NC(=O)NN5CCN(CC5)C
Name:1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA;
DPH-042562
ChEMBL: CHEMBL325023
DrugBank: DB07622
ZINC: ZINC000000595002
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).