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BioLiP

PDB CCD ID: ULQ
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N3 O4
InChI: InChI=1S/C21H23N3O4/c1-22-21(26)17-9-13(20(25)24-18-14-10-28-11-15(14)18)8-16(23-17)19(27-2)12-6-4-3-5-7-12/h3-9,14-15,18-19H,10-11H2,1-2H3,(H,22,26)(H,24,25)/t14-,15+,18+,19-/m0/s1
InChIKey: XRABYUHHDSKQAA-SFUIVIKGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cc(cc(n1)[CH](OC)c2ccccc2)C(=O)NC3[CH]4COC[CH]34
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc(n1)C(c2ccccc2)OC)C(=O)NC3C4C3COC4
CACTVS 3.385CNC(=O)c1cc(cc(n1)[C@@H](OC)c2ccccc2)C(=O)NC3[C@H]4COC[C@@H]34
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc(n1)[C@H](c2ccccc2)OC)C(=O)NC3[C@H]4[C@@H]3COC4
Name:6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
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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