BioLiP

PDB

BioLiP

PDB CCD ID:

R82

Number of entries in BioLiP:

Chemical formula:

C19 H22 N2 O5 S

InChI:

InChI=1S/C19H22N2O5S/c1-12-9-14-7-5-6-8-16(14)21(12)27(23,24)19-10-15(20-13(2)22)17(25-3)11-18(19)26-4/h5-8,10-12H,9H2,1-4H3,(H,20,22)/t12-/m1/s1

InChIKey:

WCESRWVTCVMYMU-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C[C@@H]1Cc2ccccc2N1S(=O)(=O)c3cc(c(cc3OC)OC)NC(=O)C
ACDLabs 12.01	O=C(Nc1cc(c(OC)cc1OC)S(=O)(=O)N3c2ccccc2CC3C)C
CACTVS 3.385	COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)N2[C@H](C)Cc3ccccc23
OpenEye OEToolkits 1.9.2	CC1Cc2ccccc2N1S(=O)(=O)c3cc(c(cc3OC)OC)NC(=O)C
CACTVS 3.385	COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)N2[CH](C)Cc3ccccc23

Name:

N-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol-1-yl]sulfonyl}phenyl)acetamide

ChEMBL:

CHEMBL3414896

ZINC:

ZINC000004241543

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).