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BioLiP

PDB CCD ID: L6U
Number of entries in BioLiP: 1
Chemical formula: C28 H34 N4 O5 S
InChI: InChI=1S/C28H34N4O5S/c1-29-27(34)22(14-11-19-8-5-4-6-9-19)31-28(35)26(24-10-7-15-38-24)32-25(33)18-30-17-20-12-13-21(36-2)16-23(20)37-3/h4-10,12-13,15-16,22,26,30H,11,14,17-18H2,1-3H3,(H,29,34)(H,31,35)(H,32,33)/t22-,26+/m0/s1
InChIKey: TUQBDKJHGPFTTD-BKMJKUGQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC(c1cccs1)C(=O)NC(CCc1ccccc1)C(=O)NC)CNCc1ccc(OC)cc1OC
CACTVS 3.385CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)CNCc2ccc(OC)cc2OC)c3sccc3
OpenEye OEToolkits 2.0.7CNC(=O)C(CCc1ccccc1)NC(=O)C(c2cccs2)NC(=O)CNCc3ccc(cc3OC)OC
OpenEye OEToolkits 2.0.7CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](c2cccs2)NC(=O)CNCc3ccc(cc3OC)OC
CACTVS 3.385CNC(=O)[CH](CCc1ccccc1)NC(=O)[CH](NC(=O)CNCc2ccc(OC)cc2OC)c3sccc3
Name:(2S)-2-{[(2S)-2-({N-[(2,4-dimethoxyphenyl)methyl]glycyl}amino)-2-(thiophen-2-yl)acetyl]amino}-N-methyl-4-phenylbutanamide
ChEMBL: CHEMBL5208789
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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