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BioLiP

PDB CCD ID: X14
Number of entries in BioLiP: 1
Chemical formula: C20 H28 N4 O3 S
InChI: InChI=1S/C20H28N4O3S/c1-4-20(2,3)14-7-10-17-16(11-14)18(24-23-17)19(25)22-12-13-5-8-15(9-6-13)28(21,26)27/h5-6,8-9,14H,4,7,10-12H2,1-3H3,(H,22,25)(H,23,24)(H2,21,26,27)/t14-/m1/s1
InChIKey: CPRLKIUEXBBIHS-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC(C)(C)[CH]1CCc2n[nH]c(C(=O)NCc3ccc(cc3)[S](N)(=O)=O)c2C1
CACTVS 3.370CCC(C)(C)[C@@H]1CCc2n[nH]c(C(=O)NCc3ccc(cc3)[S](N)(=O)=O)c2C1
OpenEye OEToolkits 1.7.0CCC(C)(C)[C@@H]1CCc2c(c([nH]n2)C(=O)NCc3ccc(cc3)S(=O)(=O)N)C1
OpenEye OEToolkits 1.7.0CCC(C)(C)C1CCc2c(c([nH]n2)C(=O)NCc3ccc(cc3)S(=O)(=O)N)C1
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)CNC(=O)c2c3c(nn2)CCC(C3)C(C)(C)CC
Name:(5R)-5-(2-methylbutan-2-yl)-N-(4-sulfamoylbenzyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
ZINC: ZINC000095921180
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)(download the PDF file).
  • 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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