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BioLiP

PDB CCD ID: ULN
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N3 O3
InChI: InChI=1S/C21H23N3O3/c1-12(13-6-4-3-5-7-13)17-8-14(9-18(23-17)21(26)22-2)20(25)24-19-15-10-27-11-16(15)19/h3-9,12,15-16,19H,10-11H2,1-2H3,(H,22,26)(H,24,25)/t12-,15-,16+,19+/m0/s1
InChIKey: VTIIKJCRYRUFLT-NALNUFGESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cc(cc(n1)[C@@H](C)c2ccccc2)C(=O)NC3[C@@H]4COC[C@H]34
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)c2cc(cc(n2)C(=O)NC)C(=O)NC3[C@H]4[C@@H]3COC4
CACTVS 3.385CNC(=O)c1cc(cc(n1)[CH](C)c2ccccc2)C(=O)NC3[CH]4COC[CH]34
OpenEye OEToolkits 2.0.7CC(c1ccccc1)c2cc(cc(n2)C(=O)NC)C(=O)NC3C4C3COC4
Name:~{N}2-methyl-~{N}4-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide
ChEMBL: CHEMBL4873182
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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