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BioLiP

PDB CCD ID: CI5
Number of entries in BioLiP: 1
Chemical formula: C24 H24 N4 O3
InChI: InChI=1S/C24H24N4O3/c1-2-20(19-9-5-7-15-6-3-4-8-18(15)19)27-23(29)21-14-28(24(30)31-21)17-12-10-16(11-13-17)22(25)26/h3-13,20-21H,2,14H2,1H3,(H3,25,26)(H,27,29)/t20-,21+/m0/s1
InChIKey: CZGQFMWYGXCTGQ-LEWJYISDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(/c1ccc(cc1)N2C[C@@H](OC2=O)C(=O)N[C@@H](CC)c3cccc4c3cccc4)\N
OpenEye OEToolkits 2.0.7CCC(c1cccc2c1cccc2)NC(=O)C3CN(C(=O)O3)c4ccc(cc4)C(=N)N
CACTVS 3.385CC[CH](NC(=O)[CH]1CN(C(=O)O1)c2ccc(cc2)C(N)=N)c3cccc4ccccc34
CACTVS 3.385CC[C@H](NC(=O)[C@H]1CN(C(=O)O1)c2ccc(cc2)C(N)=N)c3cccc4ccccc34
Name:(5~{R})-3-(4-carbamimidoylphenyl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide
ChEMBL: CHEMBL5287330
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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