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BioLiP

PDB CCD ID: 6KJ
Number of entries in BioLiP: 2
Chemical formula: C10 H20 N4 O3
InChI: InChI=1S/C10H20N4O3/c1-10(2,3)17-14-9(12)13-6-4-5-7(11)8(15)16/h6-7H,4-5,11H2,1-3H3,(H2,12,14)(H,15,16)/b13-6+/t7-/m0/s1
InChIKey: TUOBZAXIKVQKKU-PQHBYJLHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)ONC(=N)N=CCCC(C(=O)O)N
CACTVS 3.370CC(C)(C)ONC(=N)N=CCC[CH](N)C(O)=O
ACDLabs 12.01O=C(O)C(N)CC/C=N/C(=[N@H])NOC(C)(C)C
CACTVS 3.370CC(C)(C)ONC(=N)N=CCC[C@H](N)C(O)=O
OpenEye OEToolkits 1.7.6[H]/N=C(\NOC(C)(C)C)/N=C/CC[C@@H](C(=O)O)N
Name:(5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline
ZINC: ZINC000103529084
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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