BioLiP

PDB

BioLiP

PDB CCD ID:

I64

Number of entries in BioLiP:

Chemical formula:

C25 H39 N5 O6

InChI:

InChI=1S/C25H39N5O6/c1-6-21(32)30(13-12-20(26)31)29-23(33)19(14-16(2)3)27-24(34)22(17(4)5)28-25(35)36-15-18-10-8-7-9-11-18/h7-11,16-17,19,22H,6,12-15H2,1-5H3,(H2,26,31)(H,27,34)(H,28,35)(H,29,33)/t19-,22-/m0/s1

InChIKey:

KUUJMWBAIGJHJP-UGKGYDQZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N(CCC(N)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C
CACTVS 3.385	CCC(=O)N(CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
OpenEye OEToolkits 2.0.7	CCC(=O)N(CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.7	CCC(=O)N(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)OCc1ccccc1
ACDLabs 12.01	CCC(=O)N(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C

Name:

benzyl [(2S)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-4-methyl-1-oxopentan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]carbamate (non-preferred name)

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).