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BioLiP

PDB CCD ID: FT8
Number of entries in BioLiP: 8
Chemical formula: C19 H24 N2 O4 S2
InChI: InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
InChIKey: LVRLSYPNFFBYCZ-VGWMRTNUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1CCC[CH]2SCC[CH](NC(=O)[CH](S)Cc3ccccc3)C(=O)N12
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(C(=O)NC2CCSC3CCCC(N3C2=O)C(=O)O)S
CACTVS 3.385OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@@H](C(=O)N[C@H]2CCS[C@H]3CCC[C@H](N3C2=O)C(=O)O)S
Name:Omapatrilat
ChEMBL: CHEMBL289556
DrugBank: DB00886
ZINC: ZINC000003809801
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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