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BioLiP

PDB CCD ID: 916
Number of entries in BioLiP: 1
Chemical formula: C26 H38 N2 O3 S
InChI: InChI=1S/C26H38N2O3S/c1-17(29)28-21(12-18-10-8-7-9-11-18)23(30)16-27-22-15-26(5,6)31-24-20(22)13-19(32-24)14-25(2,3)4/h7-11,13,21-23,27,30H,12,14-16H2,1-6H3,(H,28,29)/t21-,22-,23+/m0/s1
InChIKey: YLIBYDKWVPKMKX-RJGXRXQPSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC(Cc1ccccc1)C(O)CNC2c3cc(sc3OC(C2)(C)C)CC(C)(C)C)C
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN[C@H]2CC(Oc3c2cc(s3)CC(C)(C)C)(C)C)O
OpenEye OEToolkits 1.7.6CC(=O)NC(Cc1ccccc1)C(CNC2CC(Oc3c2cc(s3)CC(C)(C)C)(C)C)O
CACTVS 3.370CC(=O)N[CH](Cc1ccccc1)[CH](O)CN[CH]2CC(C)(C)Oc3sc(CC(C)(C)C)cc23
CACTVS 3.370CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]2CC(C)(C)Oc3sc(CC(C)(C)C)cc23
Name:N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide
ZINC: ZINC000095574915
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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