BioLiP

PDB

BioLiP

PDB CCD ID:

AYO

Number of entries in BioLiP:

Chemical formula:

C26 H29 Cl2 N3 O5

InChI:

InChI=1S/C26H29Cl2N3O5/c1-26(2,3)13-17-12-20(30-35-17)25-23(14-4-5-14)24(31-36-25)15(6-9-22(33)34)10-21(32)29-19-8-7-16(27)11-18(19)28/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,29,32)(H,33,34)/t15-/m0/s1

InChIKey:

DGQSIRLZPGLPLS-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)Cc1onc(c1)c2onc([CH](CCC(O)=O)CC(=O)Nc3ccc(Cl)cc3Cl)c2C4CC4
OpenEye OEToolkits 2.0.6	CC(C)(C)Cc1cc(no1)c2c(c(no2)[C@@H](CCC(=O)O)CC(=O)Nc3ccc(cc3Cl)Cl)C4CC4
CACTVS 3.385	CC(C)(C)Cc1onc(c1)c2onc([C@@H](CCC(O)=O)CC(=O)Nc3ccc(Cl)cc3Cl)c2C4CC4
OpenEye OEToolkits 2.0.6	CC(C)(C)Cc1cc(no1)c2c(c(no2)C(CCC(=O)O)CC(=O)Nc3ccc(cc3Cl)Cl)C4CC4
ACDLabs 12.01	C(=O)(CC(c2c(c(c1noc(CC(C)(C)C)c1)on2)C3CC3)CCC(O)=O)Nc4ccc(cc4Cl)Cl

Name:

(4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid

ChEMBL:

CHEMBL4597168

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).