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BioLiP

PDB CCD ID: EDX
Number of entries in BioLiP: 0
Chemical formula: C15 H22 N4 O4
InChI: InChI=1S/C15H22N4O4/c16-14(17)18-9-5-4-8-12(13(20)21)19-15(22)23-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,19,22)(H,20,21)(H4,16,17,18)/t12-/m0/s1
InChIKey: KTPKIMJAZDFELN-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)NC(CCCCNC(=N)N)C(=O)O
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
CACTVS 3.385NC(=N)NCCCC[C@H](NC(=O)OCc1ccccc1)C(O)=O
CACTVS 3.385NC(=N)NCCCC[CH](NC(=O)OCc1ccccc1)C(O)=O
Name:(2~{S})-6-carbamimidamido-2-(phenylmethoxycarbonylamino)hexanoic acid
ZINC: ZINC000031829399
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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