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BioLiP

PDB CCD ID: HYW
Number of entries in BioLiP: 1
Chemical formula: C34 H39 N7 O2
InChI: InChI=1S/C34H39N7O2/c1-21(2)32-38-37-30-18-15-24(20-40(30)32)43-28-17-16-27(25-9-7-8-10-26(25)28)35-33(42)36-31-19-29(34(4,5)6)39-41(31)23-13-11-22(3)12-14-23/h7-15,18-21,27-28H,16-17H2,1-6H3,(H2,35,36,42)/t27-,28+/m0/s1
InChIKey: PDQRLXXNHRRHKI-WUFINQPMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1nnc2ccc(O[CH]3CC[CH](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N[C@H]3CC[C@H](c4c3cccc4)Oc5ccc6nnc(n6c5)C(C)C
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NC3CCC(c4c3cccc4)Oc5ccc6nnc(n6c5)C(C)C
CACTVS 3.385CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12
Name:1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
ChEMBL: CHEMBL5206328
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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