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BioLiP

PDB CCD ID: 1VT
Number of entries in BioLiP: 1
Chemical formula: C28 H27 N3 O2 S
InChI: InChI=1S/C28H27N3O2S/c32-25(16-17-29-18-21-10-4-1-5-11-21)31-28-26(24(20-34-28)23-14-8-3-9-15-23)27(33)30-19-22-12-6-2-7-13-22/h1-15,20,29H,16-19H2,(H,30,33)(H,31,32)
InChIKey: WYXRECOQBJBCCU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(CCNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNCCC(=O)Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4
ACDLabs 12.01O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CCNCc4ccccc4
Name:N-benzyl-2-[(N-benzyl-beta-alanyl)amino]-4-phenylthiophene-3-carboxamide
ZINC: ZINC000263621206
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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