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BioLiP

PDB CCD ID: 9VR
Number of entries in BioLiP: 1
Chemical formula: C16 H19 F3 N4 O4
InChI: InChI=1S/C16H19F3N4O4/c17-16(18,19)15(22-23-15)11-6-4-10(5-7-11)9-27-14(26)21-8-2-1-3-12(20)13(24)25/h4-7,12H,1-3,8-9,20H2,(H,21,26)(H,24,25)/t12-/m0/s1
InChIKey: MCWCMRBMGUKPHR-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1COC(=O)NCCCCC(C(=O)O)N)C2(N=N2)C(F)(F)F
CACTVS 3.385N[C@@H](CCCCNC(=O)OCc1ccc(cc1)C2(N=N2)C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1COC(=O)NCCCC[C@@H](C(=O)O)N)C2(N=N2)C(F)(F)F
CACTVS 3.385N[CH](CCCCNC(=O)OCc1ccc(cc1)C2(N=N2)C(F)(F)F)C(O)=O
Name:(2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
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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