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BioLiP

PDB CCD ID: KVR
Number of entries in BioLiP: 20
Chemical formula: C18 H19 N O3 S
InChI: InChI=1S/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)
InChIKey: JIGDAUOKKYKRKO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1ccc(cc1)CN1Cc2cc(ccc2SCC1)OC
CACTVS 3.385COc1ccc2SCCN(Cc3ccc(cc3)C(O)=O)Cc2c1
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)CN(CCS2)Cc3ccc(cc3)C(=O)O
Name:4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
ChEMBL: CHEMBL4594418
DrugBank: DB16944
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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