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BioLiP Library

PDB CCD ID: CPM
Number of entries in BioLiP: 1
Chemical formula: C11 H16 N2 O2 S
InChI: InChI=1S/C11H16N2O2S/c1-16(12,13)8-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,14,15)/t10-/m1/s1
InChIKey: FKHYVJWYNYZPCA-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(CS(=N)(=N)C)Cc1ccccc1
OpenEye OEToolkits 1.5.0CS(=N)(=N)C[C@@H](Cc1ccccc1)C(=O)O
CACTVS 3.341C[S](=N)(=N)C[C@@H](Cc1ccccc1)C(O)=O
CACTVS 3.341C[S](=N)(=N)C[CH](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0CS(=N)(=N)CC(Cc1ccccc1)C(=O)O
Name:S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIMINE-S-METHANE
ZINC: ZINC000003874901
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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