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BioLiP

PDB CCD ID: MV8
Number of entries in BioLiP: 4
Chemical formula: C17 H23 N5 O4
InChI: InChI=1S/C17H23N5O4/c18-16(19)12-1-3-13(4-2-12)22-10-14(26-17(22)25)9-20-5-7-21(8-6-20)11-15(23)24/h1-4,14H,5-11H2,(H3,18,19)(H,23,24)/t14-/m1/s1
InChIKey: BXTGCIBGRDGLNI-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)c1ccc(cc1)N2C[C@@H](CN3CCN(CC3)CC(O)=O)OC2=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=N)N)N2CC(OC2=O)CN3CCN(CC3)CC(=O)O
ACDLabs 12.01N=C(N)c1ccc(cc1)N1CC(CN2CCN(CC(=O)O)CC2)OC1=O
CACTVS 3.385NC(=N)c1ccc(cc1)N2C[CH](CN3CCN(CC3)CC(O)=O)OC2=O
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)N2C[C@H](OC2=O)CN3CCN(CC3)CC(=O)O)/N
Name:(4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic 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).
  • 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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