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BioLiP

PDB CCD ID: 56P
Number of entries in BioLiP: 1
Chemical formula: C16 H26 F N3 O4 S
InChI: InChI=1S/C16H26FN3O4S/c1-12-11-14(7-8-15(12)17)25(23,24)20(13(2)16(21)19-22)10-6-4-3-5-9-18/h7-8,11,13,22H,3-6,9-10,18H2,1-2H3,(H,19,21)/t13-/m1/s1
InChIKey: GEZZNJHDANMDNY-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](N(CCCCCCN)[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(CCCCCCN)[C@H](C)C(=O)NO
ACDLabs 12.01C(C(NO)=O)(N(CCCCCCN)S(c1ccc(c(c1)C)F)(=O)=O)C
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(CCCCCCN)C(C)C(=O)NO
CACTVS 3.385C[CH](N(CCCCCCN)[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Name:N~2~-(6-aminohexyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
ChEMBL: CHEMBL3635071
ZINC: ZINC000263620454
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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