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BioLiP

PDB CCD ID: IXZ
Number of entries in BioLiP: 1
Chemical formula: C27 H25 N3 O2 S
InChI: InChI=1S/C27H25N3O2S/c31-24(18-28-16-20-10-4-1-5-11-20)30-27-25(23(19-33-27)22-14-8-3-9-15-22)26(32)29-17-21-12-6-2-7-13-21/h1-15,19,28H,16-18H2,(H,29,32)(H,30,31)
InChIKey: FATCVHYQVCDDIO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(CNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4
ACDLabs 12.01O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CNCc4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNCC(=O)Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4
Name:N-benzyl-2-[(N-benzylglycyl)amino]-4-phenylthiophene-3-carboxamide
ZINC: ZINC000263620402
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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