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BioLiP

PDB CCD ID: XYE
Number of entries in BioLiP: 1
Chemical formula: C23 H32 Cl N3 O3
InChI: InChI=1S/C23H32ClN3O3/c1-14-10-20(16(11-17(14)24)22(2,3)4)29-13-19-15-12-27(9-8-18(15)25-26-19)21(28)30-23(5,6)7/h10-11H,8-9,12-13H2,1-7H3,(H,25,26)
InChIKey: AEKYEOXDOBSHHC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(OCc2n[nH]c3CCN(Cc23)C(=O)OC(C)(C)C)c(cc1Cl)C(C)(C)C
ACDLabs 12.01CC(C)(C)c1cc(Cl)c(C)cc1OCc1n[NH]c2CCN(Cc21)C(=O)OC(C)(C)C
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1Cl)C(C)(C)C)OCc2c3c([nH]n2)CCN(C3)C(=O)OC(C)(C)C
Name:tert-butyl 3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate
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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