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BioLiP

PDB CCD ID: Y61
Number of entries in BioLiP: 2
Chemical formula: C26 H30 N4 O2 S
InChI: InChI=1S/C26H30N4O2S/c1-16-7-8-21(30-22-13-27-14-22)12-24(16)26(32)29-17(2)19-5-4-6-20(11-19)25-10-9-23(33-25)15-28-18(3)31/h4-12,17,22,27,30H,13-15H2,1-3H3,(H,28,31)(H,29,32)/t17-/m1/s1
InChIKey: XOTUFJPCITWJHW-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC(=O)C)NC4CNC4
CACTVS 3.385C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)CNC(=O)C)NC4CNC4
CACTVS 3.385C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4
ACDLabs 12.01N(C(c1cc(ccc1C)NC2CNC2)=O)C(c3cc(ccc3)c4sc(cc4)CNC(C)=O)C
Name:N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
ChEMBL: CHEMBL5085659
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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