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BioLiP

PDB CCD ID: 4S9
Number of entries in BioLiP: 1
Chemical formula: C13 H17 Br N2 O4
InChI: InChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(18)15-10(11(17)16-19)8-4-6-9(14)7-5-8/h4-7,10,19H,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKey: PTGPKEUQHUZVQH-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(Br)cc1
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)Br)C(=O)NO
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)NC(c1ccc(cc1)Br)C(=O)NO
ACDLabs 12.01c1(ccc(cc1)Br)C(C(NO)=O)NC(OC(C)(C)C)=O
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(Br)cc1
Name:tert-butyl [(1S)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate
ZINC: ZINC000213867744
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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