BioLiP

PDB

BioLiP

PDB CCD ID:

BEX

Number of entries in BioLiP:

Chemical formula:

C15 H19 N3 O5 S

InChI:

InChI=1S/C15H19N3O5S/c1-21-13-9-8-11(10-14(13)22-2)17-15(18-24(16,19)20)23-12-6-4-3-5-7-12/h3-10,15,17-18H,1-2H3,(H2,16,19,20)/t15-/m1/s1

InChIKey:

YJTSCHAMOBJRMX-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1ccc(N[CH](N[S](N)(=O)=O)Oc2ccccc2)cc1OC
OpenEye OEToolkits 1.7.0	COc1ccc(cc1OC)NC(NS(=O)(=O)N)Oc2ccccc2
ACDLabs 12.01	O=S(=O)(N)NC(Oc1ccccc1)Nc2cc(OC)c(OC)cc2
OpenEye OEToolkits 1.7.0	COc1ccc(cc1OC)N[C@H](NS(=O)(=O)N)Oc2ccccc2
CACTVS 3.370	COc1ccc(N[C@H](N[S](N)(=O)=O)Oc2ccccc2)cc1OC

Name:

N-[(R)-[(3,4-dimethoxyphenyl)amino](phenoxy)methyl]sulfamide

ZINC:

ZINC000066166091

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).