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BioLiP

PDB CCD ID: 56R
Number of entries in BioLiP: 1
Chemical formula: C18 H22 F N3 O4 S
InChI: InChI=1S/C18H22FN3O4S/c1-12-8-16(6-7-17(12)19)27(25,26)22(13(2)18(23)21-24)11-15-5-3-4-14(9-15)10-20/h3-9,13,24H,10-11,20H2,1-2H3,(H,21,23)/t13-/m1/s1
InChIKey: ZGSJCJCAZBIJKE-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](N(Cc1cccc(CN)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
ACDLabs 12.01C(N(Cc1cccc(CN)c1)S(c2ccc(c(c2)C)F)(=O)=O)(C(=O)NO)C
CACTVS 3.385C[CH](N(Cc1cccc(CN)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)CN)C(C)C(=O)NO
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)CN)[C@H](C)C(=O)NO
Name:N~2~-[3-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
ChEMBL: CHEMBL3635061
ZINC: ZINC000263621337
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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