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BioLiP

PDB CCD ID: 0SS
Number of entries in BioLiP: 1
Chemical formula: C36 H49 N9 O2
InChI: InChI=1S/C36H49N9O2/c1-25-9-13-27(14-10-25)44-31(23-29(40-44)35(3,4)5)38-33(46)37-17-18-42-19-21-43(22-20-42)34(47)39-32-24-30(36(6,7)8)41-45(32)28-15-11-26(2)12-16-28/h9-16,23-24H,17-22H2,1-8H3,(H,39,47)(H2,37,38,46)
InChIKey: DWTWTHMDBSOYDZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)C
ACDLabs 12.01O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)NCCN5CCN(C(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)CC5
Name:N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide
ChEMBL: CHEMBL3401551
ZINC: ZINC000098207864
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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