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BioLiP

PDB CCD ID: D6C
Number of entries in BioLiP: 2
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-SFTDATJTSA-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
OpenEye OEToolkits 2.0.7CC(=O)OC1C(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
Name:[(2~{S},3~{R})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate
ZINC: ZINC000000621892
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).
  • 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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