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BioLiP

PDB CCD ID: A1AJT
Number of entries in BioLiP: 1
Chemical formula: C10 H16 N2 S
InChI: InChI=1S/C10H16N2S/c1-8(6-11)12-4-2-10-9(7-12)3-5-13-10/h3,5,8H,2,4,6-7,11H2,1H3/t8-/m0/s1
InChIKey: MQKOIUAPLLHABT-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CN)N1CCc2sccc2C1
CACTVS 3.385C[C@H](CN)N1CCc2sccc2C1
OpenEye OEToolkits 2.0.7C[C@@H](CN)N1CCc2c(ccs2)C1
OpenEye OEToolkits 2.0.7CC(CN)N1CCc2c(ccs2)C1
ACDLabs 12.01CC(CN)N1CCc2sccc2C1
Name:(2R)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)propan-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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