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BioLiP

PDB CCD ID: Q5D
Number of entries in BioLiP: 11
Chemical formula: C16 H14 N2 O S
InChI: InChI=1S/C16H14N2OS/c17-10-12-3-5-13(6-4-12)16(19)18(14-7-8-14)11-15-2-1-9-20-15/h1-6,9,14H,7-8,11H2
InChIKey: WYAGGMZTARRIDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N
OpenEye OEToolkits 2.0.7c1cc(sc1)CN(C2CC2)C(=O)c3ccc(cc3)C#N
ACDLabs 12.01c1(ccc(cc1)C(N(C2CC2)Cc3sccc3)=O)C#N
Name:4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide
ChEMBL: CHEMBL4758943
ZINC: ZINC000030303842
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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