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BioLiP

PDB CCD ID: A1AH2
Number of entries in BioLiP: 4
Chemical formula: C28 H30 N4 O4
InChI: InChI=1S/C28H30N4O4/c1-20(23-8-4-3-5-9-23)18-36-25-13-21(2)32(27(33)15-25)11-12-35-28(34)30-16-22-7-6-10-24(14-22)26-17-29-19-31-26/h3-10,13-15,17,19-20H,11-12,16,18H2,1-2H3,(H,29,31)(H,30,34)
InChIKey: NINBOLDIDLZOHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](COC1=CC(=O)N(CCOC(=O)NCc2cccc(c2)c3c[nH]cn3)C(=C1)C)c4ccccc4
OpenEye OEToolkits 2.0.7CC1=CC(=CC(=O)N1CCOC(=O)NCc2cccc(c2)c3c[nH]cn3)OCC(C)c4ccccc4
ACDLabs 12.01CC1=CC(=CC(=O)N1CCOC(=O)NCc1cccc(c1)c1c[NH]cn1)OCC(C)c1ccccc1
CACTVS 3.385C[C@H](COC1=CC(=O)N(CCOC(=O)NCc2cccc(c2)c3c[nH]cn3)C(=C1)C)c4ccccc4
OpenEye OEToolkits 2.0.7CC1=CC(=CC(=O)N1CCOC(=O)NCc2cccc(c2)c3c[nH]cn3)OC[C@@H](C)c4ccccc4
Name:2-{6-methyl-2-oxo-4-[(2S)-2-phenylpropoxy]pyridin-1(2H)-yl}ethyl {[(3P)-3-(1H-imidazol-4-yl)phenyl]methyl}carbamate
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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