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BioLiP

PDB CCD ID: PN3
Number of entries in BioLiP: 3
Chemical formula: C15 H22 N2 O4
InChI: InChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)16-13(10-17(20)11-18)9-12-7-5-4-6-8-12/h4-8,11,13,20H,9-10H2,1-3H3,(H,16,19)/t13-/m0/s1
InChIKey: WLOCWKYZMRXKHU-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(C)OC(=O)N[CH](CN(O)C=O)Cc1ccccc1
ACDLabs 12.01O=CN(O)CC(NC(=O)OC(C)(C)C)Cc1ccccc1
OpenEye OEToolkits 1.7.0CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN(C=O)O
CACTVS 3.370CC(C)(C)OC(=O)N[C@H](CN(O)C=O)Cc1ccccc1
OpenEye OEToolkits 1.7.0CC(C)(C)OC(=O)NC(Cc1ccccc1)CN(C=O)O
Name:tert-butyl {(2S)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl}carbamate
ZINC: ZINC000033977105
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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