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BioLiP Library

PDB CCD ID: 9DU
Number of entries in BioLiP: 1
Chemical formula: C11 H15 N O S
InChI: InChI=1S/C11H15NOS/c1-9(8-14)11(13)12-7-10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3,(H,12,13)/t9-/m0/s1
InChIKey: OOFLQSFFPITNLC-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(CS)C(=O)NCc1ccccc1
CACTVS 3.385
OpenEye OEToolkits 2.0.6		C[C@@H](CS)C(=O)NCc1ccccc1
CACTVS 3.385C[CH](CS)C(=O)NCc1ccccc1
Name:(2R)-2-methyl-N-(phenylmethyl)-3-sulfanyl-propanamide
ChEMBL: CHEMBL3100077
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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