BioLiP

PDB

BioLiP

PDB CCD ID:

ORC

Number of entries in BioLiP:

Chemical formula:

C18 H21 N3 O4 S

InChI:

InChI=1S/C18H21N3O4S/c1-10(21-26(22,23)18-12(3)20-25-14(18)5)15-6-8-16(9-7-15)17-11(2)19-24-13(17)4/h6-10,21H,1-5H3/t10-/m1/s1

InChIKey:

QXPXDFCURRGQGI-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3c(C)onc3C
CACTVS 3.385	C[CH](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3c(C)onc3C
OpenEye OEToolkits 1.9.2	Cc1c(c(on1)C)c2ccc(cc2)[C@@H](C)NS(=O)(=O)c3c(noc3C)C
OpenEye OEToolkits 1.9.2	Cc1c(c(on1)C)c2ccc(cc2)C(C)NS(=O)(=O)c3c(noc3C)C
ACDLabs 12.01	O=S(=O)(c1c(onc1C)C)NC(c3ccc(c2c(onc2C)C)cc3)C

Name:

(R)-N-[1-[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]ETHYL]-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDE

ZINC:

ZINC000098209275

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).