BioLiP

PDB

BioLiP

PDB CCD ID:

UP4

Number of entries in BioLiP:

Chemical formula:

C15 H19 Cl2 N O3

InChI:

InChI=1S/C15H19Cl2NO3/c1-15(2,3)5-4-12(14(20)21)18-13(19)9-6-10(16)8-11(17)7-9/h6-8,12H,4-5H2,1-3H3,(H,18,19)(H,20,21)/t12-/m0/s1

InChIKey:

GTMNLKRWZVHZAV-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(NC(c1cc(Cl)cc(Cl)c1)=O)(C(=O)O)CCC(C)(C)C
CACTVS 3.385	CC(C)(C)CC[CH](NC(=O)c1cc(Cl)cc(Cl)c1)C(O)=O
CACTVS 3.385	CC(C)(C)CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)(C)CC[C@@H](C(=O)O)NC(=O)c1cc(cc(c1)Cl)Cl
OpenEye OEToolkits 2.0.7	CC(C)(C)CCC(C(=O)O)NC(=O)c1cc(cc(c1)Cl)Cl

Name:

N-(3,5-dichlorobenzene-1-carbonyl)-5,5-dimethyl-L-norleucine

ChEMBL:

CHEMBL4741088

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).