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BioLiP

PDB CCD ID: 2OW
Number of entries in BioLiP: 6
Chemical formula: C20 H24 F N5 O3
InChI: InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)
InChIKey: RFUBTTPMWSKEIW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC)N3CCN(Cc2c(F)c(NC(=O)Nc1ccc(nc1)C)ccc2)CC3
OpenEye OEToolkits 1.9.2Cc1ccc(cn1)NC(=O)Nc2cccc(c2F)CN3CCN(CC3)C(=O)OC
CACTVS 3.385COC(=O)N1CCN(CC1)Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F
Name:methyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}benzyl)piperazine-1-carboxylate;
omecamtiv mercarbil
ChEMBL: CHEMBL1800955
DrugBank: DB11816
ZINC: ZINC000038253214
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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