BioLiP

PDB

BioLiP

PDB CCD ID:

C4M

Number of entries in BioLiP:

Chemical formula:

C20 H28 N2 O4 S

InChI:

InChI=1S/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/t17-,18+/m0/s1

InChIKey:

HORGTFOBJRCVMO-ZWKOTPCHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[C@@H](O)[C@@H](N)Cc2ccccc2
OpenEye OEToolkits 1.5.0	Cc1cc(c(c(c1S(=O)(=O)NCC(C(Cc2ccccc2)N)O)C)C)OC
OpenEye OEToolkits 1.5.0	Cc1cc(c(c(c1S(=O)(=O)NC[C@H]([C@H](Cc2ccccc2)N)O)C)C)OC
CACTVS 3.341	COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[CH](O)[CH](N)Cc2ccccc2
ACDLabs 10.04	O=S(=O)(c1c(cc(OC)c(c1C)C)C)NCC(O)C(N)Cc2ccccc2

Name:

N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE;
INHIBITOR OF THROMBIN

ChEMBL:

CHEMBL379692

DrugBank:

DB07527

ZINC:

ZINC000013681953

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).