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BioLiP

PDB CCD ID: 3M9
Number of entries in BioLiP: 2
Chemical formula: C24 H22 F N5 O3
InChI: InChI=1S/C24H22FN5O3/c25-20-9-7-18(8-10-20)24(32)26-14-22-15-27-29-30(22)21(13-23(31)28-33)12-16-5-6-17-3-1-2-4-19(17)11-16/h1-11,15,21,33H,12-14H2,(H,26,32)(H,28,31)/t21-/m1/s1
InChIKey: RJVYTCJRTAVEBT-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3c(cnn3)CNC(=O)c4ccc(cc4)F
CACTVS 3.385ONC(=O)C[CH](Cc1ccc2ccccc2c1)n3nncc3CNC(=O)c4ccc(F)cc4
CACTVS 3.385ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)n3nncc3CNC(=O)c4ccc(F)cc4
ACDLabs 12.01O=C(NO)CC(n1nncc1CNC(=O)c2ccc(F)cc2)Cc4cc3ccccc3cc4
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)CC(CC(=O)NO)n3c(cnn3)CNC(=O)c4ccc(cc4)F
Name:4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-5-yl}methyl)benzamide
ZINC: ZINC000263620972
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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