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BioLiP

PDB CCD ID: 30P
Number of entries in BioLiP: 1
Chemical formula: C17 H20 F N3 O4 S
InChI: InChI=1S/C17H20FN3O4S/c1-11-8-15(6-7-16(11)18)26(24,25)21(12(2)17(22)20-23)10-13-4-3-5-14(19)9-13/h3-9,12,23H,10,19H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKey: OULLBGRQWIKSBM-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)N)C(C)C(=O)NO
CACTVS 3.385C[CH](N(Cc1cccc(N)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)N)[C@H](C)C(=O)NO
ACDLabs 12.01Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2cccc(N)c2)C
CACTVS 3.385C[C@@H](N(Cc1cccc(N)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
Name:N~2~-(3-aminobenzyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
ZINC: ZINC000219047950
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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