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BioLiP

PDB CCD ID: XIV
Number of entries in BioLiP: 1
Chemical formula: C26 H29 Cl F2 N4 O4 S
InChI: InChI=1S/C26H29ClF2N4O4S/c1-14-11-15(18(12-19(14)27)26(2,3)4)13-37-24-16-7-9-33(10-8-20(16)31-32-24)25(34)17-5-6-21(38(30,35)36)23(29)22(17)28/h5-6,11-12H,7-10,13H2,1-4H3,(H,31,32)(H2,30,35,36)
InChIKey: MFIWISMEWMWBRB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1Cl)C(C)(C)C)COc2c3c([nH]n2)CCN(CC3)C(=O)c4ccc(c(c4F)F)S(=O)(=O)N
ACDLabs 12.01NS(=O)(=O)c1ccc(c(F)c1F)C(=O)N1CCc2[NH]nc(OCc3cc(C)c(Cl)cc3C(C)(C)C)c2CC1
CACTVS 3.385Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc(c(F)c4F)[S](N)(=O)=O)c(cc1Cl)C(C)(C)C
Name:4-{3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(1H)-carbonyl}-2,3-difluorobenzene-1-sulfonamide
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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