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BioLiP

PDB CCD ID: VQG
Number of entries in BioLiP: 2
Chemical formula: C25 H27 F2 N5 O3
InChI: InChI=1S/C25H27F2N5O3/c1-15(28-25(34)19-8-9-21(26)22(27)12-19)23-14-32(31-29-23)20(13-24(33)30-35)11-16-6-7-17-4-2-3-5-18(17)10-16/h6-10,12,14-15,20,35H,2-5,11,13H2,1H3,(H,28,34)(H,30,33)/t15-,20+/m0/s1
InChIKey: VQGQRXDQPMXXSZ-MGPUTAFESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1cn(nn1)C(Cc2ccc3c(c2)CCCC3)CC(=O)NO)NC(=O)c4ccc(c(c4)F)F
CACTVS 3.385C[CH](NC(=O)c1ccc(F)c(F)c1)c2cn(nn2)[CH](CC(=O)NO)Cc3ccc4CCCCc4c3
CACTVS 3.385C[C@H](NC(=O)c1ccc(F)c(F)c1)c2cn(nn2)[C@@H](CC(=O)NO)Cc3ccc4CCCCc4c3
ACDLabs 12.01C(=O)(NO)CC(Cc1ccc2c(c1)CCCC2)n3cc(nn3)C(C)NC(=O)c4ccc(c(F)c4)F
OpenEye OEToolkits 2.0.7C[C@@H](c1cn(nn1)[C@H](Cc2ccc3c(c2)CCCC3)CC(=O)NO)NC(=O)c4ccc(c(c4)F)F
Name:3,4-difluoro-N-[(1S)-1-{1-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}ethyl]benzamide
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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