BioLiP

PDB

BioLiP

PDB CCD ID:

PN3

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.370	CC(C)(C)OC(=O)N[CH](CN(O)C=O)Cc1ccccc1
ACDLabs 12.01	O=CN(O)CC(NC(=O)OC(C)(C)C)Cc1ccccc1
OpenEye OEToolkits 1.7.0	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN(C=O)O
CACTVS 3.370	CC(C)(C)OC(=O)N[C@H](CN(O)C=O)Cc1ccccc1
OpenEye OEToolkits 1.7.0	CC(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, Lydia 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).