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BioLiP

PDB CCD ID: R5T
Number of entries in BioLiP: 13
Chemical formula: C16 H20 N4 O4
InChI: InChI=1S/C16H20N4O4/c1-16(2,3)24-15(22)18-13(14(21)19-23)11-5-7-12(8-6-11)20-10-4-9-17-20/h4-10,13,23H,1-3H3,(H,18,22)(H,19,21)/t13-/m0/s1
InChIKey: PGHJYUATTUXMSH-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)n2cccn2)C(=O)NO
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)NC(c1ccc(cc1)n2cccn2)C(=O)NO
CACTVS 3.385CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)n2cccn2
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)n2cccn2
ACDLabs 12.01O=C(OC(C)(C)C)NC(c1ccc(cc1)n2nccc2)C(=O)NO
Name:tert-butyl {(1S)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}carbamate
ZINC: ZINC000223256046
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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