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BioLiP

PDB CCD ID: 5H0
Number of entries in BioLiP: 6
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:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O)[CH]2OC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)O[C@H]1[C@H](Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
CACTVS 3.385COc1ccc(cc1)[C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O
ACDLabs 12.01CN(C)CCN1c2ccccc2SC(C(OC(C)=O)C1=O)c1ccc(OC)cc1
OpenEye OEToolkits 2.0.7CC(=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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