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BioLiP Library

PDB CCD ID: 41R
Number of entries in BioLiP: 1
Chemical formula: C16 H25 F N2 O4 S
InChI: InChI=1S/C16H25FN2O4S/c1-10(2)9-19(15(11(3)4)16(20)18-21)24(22,23)13-6-7-14(17)12(5)8-13/h6-8,10-11,15,21H,9H2,1-5H3,(H,18,20)/t15-/m1/s1
InChIKey: XENBIBQWLKQPNV-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CN([CH](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc(F)c(C)c1
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(CC(C)C)C(C(C)C)C(=O)NO
ACDLabs 12.01Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C(C)C)CC(C)C)C
CACTVS 3.385CC(C)CN([C@H](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc(F)c(C)c1
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(CC(C)C)[C@H](C(C)C)C(=O)NO
Name:N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide
ZINC: ZINC000263621210
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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