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BioLiP

PDB CCD ID: A1ATP
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N3 S
InChI: InChI=1S/C20H23N3S/c1-23-14-6-9-17(15-7-2-4-10-19(15)23)21-13-12-18-16-8-3-5-11-20(16)24-22-18/h2-5,7-8,10-11,17,21H,6,9,12-14H2,1H3/t17-/m1/s1
InChIKey: NTSRRQYIQQABFA-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CN1CCCC(NCCc2nsc3ccccc32)c2ccccc21
OpenEye OEToolkits 2.0.7CN1CCCC(c2c1cccc2)NCCc3c4ccccc4sn3
CACTVS 3.385CN1CCC[CH](NCCc2nsc3ccccc23)c4ccccc14
OpenEye OEToolkits 2.0.7CN1CCC[C@H](c2c1cccc2)NCCc3c4ccccc4sn3
CACTVS 3.385CN1CCC[C@@H](NCCc2nsc3ccccc23)c4ccccc14
Name:(5R)-N-[2-(1,2-benzothiazol-3-yl)ethyl]-1-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-5-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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