BioLiP

PDB

BioLiP

PDB CCD ID:

UUK

Number of entries in BioLiP:

Chemical formula:

C29 H41 N3 O4

InChI:

InChI=1S/C29H41N3O4/c1-22(2)19-25(31-28(35)36-29(3,4)5)27(34)30-18-12-17-26(33)32(20-23-13-8-6-9-14-23)21-24-15-10-7-11-16-24/h6-11,13-16,22,25H,12,17-21H2,1-5H3,(H,30,34)(H,31,35)/t25-/m0/s1

InChIKey:

RIIFVLHFONFLOV-VWLOTQADSA-N

SMILES:

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

Name:

tert-butyl (1-((4-(dibenzylamino)-4-oxobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamate;
~{tert}-butyl ~{N}-[(2~{S})-1-[[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate;
acrylamide inhibitor Gu3110

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).