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BioLiP

PDB CCD ID: C9I
Number of entries in BioLiP: 2
Chemical formula: C23 H23 N5 O3
InChI: InChI=1S/C23H23N5O3/c1-2-18(17-9-5-7-14-6-3-4-8-16(14)17)27-22(29)20-13-28(23(30)31-20)15-10-11-19(21(24)25)26-12-15/h3-12,18,20H,2,13H2,1H3,(H3,24,25)(H,27,29)/t18-,20+/m0/s1
InChIKey: QAGBDIKHIHPMIP-AZUAARDMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(c1cccc2c1cccc2)NC(=O)C3CN(C(=O)O3)c4ccc(nc4)C(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(/c1ccc(cn1)N2C[C@@H](OC2=O)C(=O)N[C@@H](CC)c3cccc4c3cccc4)\N
CACTVS 3.385CC[C@H](NC(=O)[C@H]1CN(C(=O)O1)c2ccc(nc2)C(N)=N)c3cccc4ccccc34
CACTVS 3.385CC[CH](NC(=O)[CH]1CN(C(=O)O1)c2ccc(nc2)C(N)=N)c3cccc4ccccc34
Name:(5~{R})-3-(6-carbamimidoylpyridin-3-yl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide
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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