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BioLiP

PDB CCD ID: 6ET
Number of entries in BioLiP: 4
Chemical formula: C19 H21 Cl N2 O2 S
InChI: InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25)
InChIKey: DRCMAZOSEIMCHM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1CCNC(=S)N2CCCc3cc(c(cc3C2)O)O)Cl
CACTVS 3.385Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc3ccc(Cl)cc3
ACDLabs 12.01c12cc(c(O)cc1CCCN(C2)C(=S)NCCc3ccc(cc3)Cl)O
Name:capsazepine;
N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carbothioamide
ChEMBL: CHEMBL391997
ZINC: ZINC000003871859
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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