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BioLiP

PDB CCD ID: Y6L
Number of entries in BioLiP: 2
Chemical formula: C26 H27 F N4 O4
InChI: InChI=1S/C26H27FN4O4/c1-26(2,28)17-13-20(15-4-7-18(27)8-5-15)29-21(14-17)25(33)31-30-24(32)16-6-11-22(23(12-16)34-3)35-19-9-10-19/h4-8,11-14,19H,9-10,28H2,1-3H3,(H,30,32)(H,31,33)
InChIKey: RLLFSRLPEMDZNU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(c1cc(nc(c1)C(=O)NNC(=O)c2ccc(c(c2)OC)OC3CC3)c4ccc(cc4)F)N
CACTVS 3.385COc1cc(ccc1OC2CC2)C(=O)NNC(=O)c3cc(cc(n3)c4ccc(F)cc4)C(C)(C)N
ACDLabs 12.01O=C(NNC(=O)c1ccc(OC2CC2)c(OC)c1)c1cc(cc(n1)c1ccc(F)cc1)C(C)(C)N
Name:4-(2-aminopropan-2-yl)-N'-[4-(cyclopropyloxy)-3-methoxybenzoyl]-6-(4-fluorophenyl)pyridine-2-carbohydrazide
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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