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BioLiP

PDB CCD ID: 2W6
Number of entries in BioLiP: 1
Chemical formula: C24 H32 N6 O
InChI: InChI=1S/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/m0/s1
InChIKey: XFYUTGIEFKGWND-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CC[CH](n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1)c4ccccc4
OpenEye OEToolkits 1.7.6CC1(CCc2c([nH]nc2C(=O)Nc3cnn(c3)[C@@H](CCN(C)C)c4ccccc4)C1)C
OpenEye OEToolkits 1.7.6CC1(CCc2c([nH]nc2C(=O)Nc3cnn(c3)C(CCN(C)C)c4ccccc4)C1)C
CACTVS 3.385CN(C)CC[C@H](n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1)c4ccccc4
ACDLabs 12.01O=C(c1nnc2c1CCC(C2)(C)C)Nc3cn(nc3)C(c4ccccc4)CCN(C)C
Name:N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
ChEMBL: CHEMBL3298371
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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