BioLiP

PDB

BioLiP

PDB CCD ID:

BZ7

Number of entries in BioLiP:

Chemical formula:

C32 H38 N4 O4

InChI:

InChI=1S/C32H38N4O4/c1-32(2,3)36-29(38)22-27(35-28(37)18-17-23-11-6-4-7-12-23)31(40)34-20-19-33-30(39)26-16-10-15-25(21-26)24-13-8-5-9-14-24/h4-16,21,27H,17-20,22H2,1-3H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t27-/m0/s1

InChIKey:

ZMFRLEFFYGXGES-MHZLTWQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(C)NC(=O)C[C@@H](C(=O)NCCNC(=O)c1cccc(c1)c2ccccc2)NC(=O)CCc3ccccc3
CACTVS 3.385	CC(C)(C)NC(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)NCCNC(=O)c2cccc(c2)c3ccccc3
ACDLabs 12.01	N(C(CC(NC(C)(C)C)=O)C(=O)NCCNC(=O)c1cccc(c1)c2ccccc2)C(CCc3ccccc3)=O
CACTVS 3.385	CC(C)(C)NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)NCCNC(=O)c2cccc(c2)c3ccccc3
OpenEye OEToolkits 2.0.6	CC(C)(C)NC(=O)CC(C(=O)NCCNC(=O)c1cccc(c1)c2ccccc2)NC(=O)CCc3ccccc3

Name:

N~1~-{2-[([1,1'-biphenyl]-3-carbonyl)amino]ethyl}-N~4~-tert-butyl-N~2~-(3-phenylpropanoyl)-L-aspartamide;
PKS21004

ChEMBL:

CHEMBL4564752

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).