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BioLiP

PDB CCD ID: T4D
Number of entries in BioLiP: 1
Chemical formula: C13 H15 N3 O3 S
InChI: InChI=1S/C13H15N3O3S/c1-11(17)15-6-8-16(9-7-15)20(18,19)13-5-3-2-4-12(13)10-14/h2-5H,6-9H2,1H3
InChIKey: GOCXXCRVJCAULM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N
ACDLabs 12.01N1(CCN(CC1)C(C)=O)S(c2ccccc2C#N)(=O)=O
CACTVS 3.385CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2C#N
Name:2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile
ZINC: ZINC000007308587
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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