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BioLiP

PDB CCD ID: NJ9
Number of entries in BioLiP: 4
Chemical formula: C18 H25 N5 O4
InChI: InChI=1S/C18H25N5O4/c19-17(20)13-1-3-14(4-2-13)23-12-15(27-18(23)26)11-22-9-7-21(8-10-22)6-5-16(24)25/h1-4,15H,5-12H2,(H3,19,20)(H,24,25)/t15-/m0/s1
InChIKey: BILBLZKBVDSYSZ-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)N2C[C@@H](OC2=O)CN3CCN(CC3)CCC(=O)O)/N
ACDLabs 12.01N=C(N)c1ccc(cc1)N1CC(CN2CCN(CCC(=O)O)CC2)OC1=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=N)N)N2CC(OC2=O)CN3CCN(CC3)CCC(=O)O
CACTVS 3.385NC(=N)c1ccc(cc1)N2C[CH](CN3CCN(CC3)CCC(O)=O)OC2=O
CACTVS 3.385NC(=N)c1ccc(cc1)N2C[C@H](CN3CCN(CC3)CCC(O)=O)OC2=O
Name:3-(4-{[(5S)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)propanoic 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)(download the PDF file).
  • 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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