BioLiP

PDB

BioLiP

PDB CCD ID:

L3F

Number of entries in BioLiP:

Chemical formula:

C22 H28 N2 O4

InChI:

InChI=1S/C22H28N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,16,19-20,25H,13-15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1

InChIKey:

VLFHBNSJHLMKMM-PMACEKPBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)Cc2ccccc2
CACTVS 3.385	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc2ccccc2
OpenEye OEToolkits 2.0.7	CC(C)C(C(=O)NC(Cc1ccccc1)CO)NC(=O)OCc2ccccc2
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)CO)NC(=O)OCc2ccccc2

Name:

(phenylmethyl) N-[(2S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate;
benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;
calpain inhibitor III

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).