BioLiP

PDB

BioLiP

PDB CCD ID:

E41

Number of entries in BioLiP:

Chemical formula:

C20 H28 N2 O4 S

InChI:

InChI=1S/C20H28N2O4S/c1-14(2)11-12-22(19(15(3)4)20(23)21-24)27(25,26)18-10-9-16-7-5-6-8-17(16)13-18/h5-10,13-15,19,24H,11-12H2,1-4H3,(H,21,23)/t19-/m1/s1

InChIKey:

MRJCPNBIHXIUFQ-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)CCN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
CACTVS 3.385	CC(C)CCN([C@H](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc2ccccc2c1
ACDLabs 12.01	O=C(NO)C(N(CCC(C)C)S(=O)(=O)c2ccc1c(cccc1)c2)C(C)C
OpenEye OEToolkits 1.9.2	CC(C)CCN(C(C(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
CACTVS 3.385	CC(C)CCN([CH](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc2ccccc2c1

Name:

N-hydroxy-N^2^-(3-methylbutyl)-N^2^-(naphthalen-2-ylsulfonyl)-D-valinamide

ChEMBL:

CHEMBL1916644

ZINC:

ZINC000073159108

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).