BioLiP

PDB

BioLiP

PDB CCD ID:

5H0

Number of entries in BioLiP:

Chemical formula:

C22 H26 N2 O4 S

InChI:

InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m0/s1

InChIKey:

HSUGRBWQSSZJOP-LEWJYISDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O)[CH]2OC(C)=O
OpenEye OEToolkits 2.0.7	CC(=O)O[C@H]1[C@H](Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
CACTVS 3.385	COc1ccc(cc1)[C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O
ACDLabs 12.01	CN(C)CCN1c2ccccc2SC(C(OC(C)=O)C1=O)c1ccc(OC)cc1
OpenEye OEToolkits 2.0.7	CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC

Name:

(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

ChEMBL:

CHEMBL1397935

ZINC:

ZINC000000601259

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).