BioLiP

PDB

BioLiP

PDB CCD ID:

8VX

Number of entries in BioLiP:

Chemical formula:

C24 H30 Cl N5 O5 S

InChI:

InChI=1S/C24H30ClN5O5S/c1-29(2)28-22-14-30(15-23(31)27-19-6-5-7-20(12-19)36(4,33)34)24(32)17(13-26-22)10-16-11-18(25)8-9-21(16)35-3/h5-9,11-12,17H,10,13-15H2,1-4H3,(H,26,28)(H,27,31)/t17-/m1/s1

InChIKey:

NWZUZBYLXNQLIF-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(C)/N=C\1/CN(C(=O)[C@@H](CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)S(=O)(=O)C
CACTVS 3.385	COc1ccc(Cl)cc1C[CH]2CNC(CN(CC(=O)Nc3cccc(c3)[S](C)(=O)=O)C2=O)=NN(C)C
CACTVS 3.385	COc1ccc(Cl)cc1C[C@@H]2CN\C(CN(CC(=O)Nc3cccc(c3)[S](C)(=O)=O)C2=O)=N/N(C)C
OpenEye OEToolkits 2.0.6	CN(C)N=C1CN(C(=O)C(CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)S(=O)(=O)C

Name:

(R)-2-(6-(5-chloro-2-methoxybenzyl)-3-(2,2-dimethylhydrazono)-7-oxo-1,4-diazepan-1-yl)-N-(3-(methylsulfonyl)phenyl)acetamide;
2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]-N-(3-methylsulfonylphenyl)ethanamide

ChEMBL:

CHEMBL4216497

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).