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BioLiP Library

PDB CCD ID: EKX
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N O3 S
InChI: InChI=1S/C14H17NO3S/c1-9(8-19)13(16)15-7-6-10-4-2-3-5-11(10)12(15)14(17)18/h2-5,9,12,19H,6-8H2,1H3,(H,17,18)/t9-,12+/m1/s1
InChIKey: DMGKNMLYAQKRNE-SKDRFNHKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CS)C(=O)N1CCc2ccccc2[CH]1C(O)=O
OpenEye OEToolkits 2.0.7CC(CS)C(=O)N1CCc2ccccc2C1C(=O)O
OpenEye OEToolkits 2.0.7C[C@H](CS)C(=O)N1CCc2ccccc2[C@H]1C(=O)O
CACTVS 3.385C[C@H](CS)C(=O)N1CCc2ccccc2[C@H]1C(O)=O
Name:(1S)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
ZINC: ZINC000026143417
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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