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BioLiP

PDB CCD ID: A1ATX
Number of entries in BioLiP: 2
Chemical formula: C18 H18 N2 O2 S
InChI: InChI=1S/C18H18N2O2S/c1-12(13-6-4-7-16-18(13)22-11-21-16)19-10-9-15-14-5-2-3-8-17(14)23-20-15/h2-8,12,19H,9-11H2,1H3/t12-/m1/s1
InChIKey: NSLXTKXZHISXFJ-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1OCO2)NCCc3c4ccccc4sn3
ACDLabs 12.01CC(NCCc1nsc2ccccc21)c1cccc2OCOc21
OpenEye OEToolkits 2.0.7CC(c1cccc2c1OCO2)NCCc3c4ccccc4sn3
CACTVS 3.385C[CH](NCCc1nsc2ccccc12)c3cccc4OCOc34
CACTVS 3.385C[C@@H](NCCc1nsc2ccccc12)c3cccc4OCOc34
Name:(1R)-1-(2H-1,3-benzodioxol-4-yl)-N-[2-(1,2-benzothiazol-3-yl)ethyl]ethan-1-amine
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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