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BioLiP Library

PDB CCD ID: KCA
Number of entries in BioLiP: 2
Chemical formula: C22 H24 F N3 O3
InChI: InChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)/t19-/m1/s1
InChIKey: RFCDVEHNYDVCMU-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[CH](NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)C(C)(C)C
CACTVS 3.385COC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)C(C)(C)C
OpenEye OEToolkits 2.0.6CC(C)(C)C(C(=O)OC)NC(=O)c1c2ccccc2n(n1)Cc3ccc(cc3)F
OpenEye OEToolkits 2.0.6CC(C)(C)[C@@H](C(=O)OC)NC(=O)c1c2ccccc2n(n1)Cc3ccc(cc3)F
ACDLabs 12.01N(C(C(OC)=O)C(C)(C)C)C(c2nn(Cc1ccc(cc1)F)c3c2cccc3)=O
Name:methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate
ZINC: ZINC000299817287
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)(download the PDF file).
  • 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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