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BioLiP

PDB CCD ID: UL2
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N2 O4
InChI: InChI=1S/C20H22N2O4/c1-3-6-15(18(23)14-8-5-4-7-12(14)2)21-19(24)13-9-10-17-16(11-13)22-20(25)26-17/h4-5,7-11,15,18,23H,3,6H2,1-2H3,(H,21,24)(H,22,25)/t15-,18+/m1/s1
InChIKey: SNFRXTGIONJORR-QAPCUYQASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC(C(c1ccccc1C)O)NC(=O)c2ccc3c(c2)NC(=O)O3
OpenEye OEToolkits 2.0.7CCC[C@H]([C@H](c1ccccc1C)O)NC(=O)c2ccc3c(c2)NC(=O)O3
CACTVS 3.385CCC[C@@H](NC(=O)c1ccc2OC(=O)Nc2c1)[C@@H](O)c3ccccc3C
CACTVS 3.385CCC[CH](NC(=O)c1ccc2OC(=O)Nc2c1)[CH](O)c3ccccc3C
Name:N-((1S,2R)-1-hydroxy-1-(o-tolyl)pentan-2-yl)-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxamide;
~{N}-[(1~{S},2~{R})-1-(2-methylphenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-3~{H}-1,3-benzoxazole-5-carboxamide;
N-[(1S,2R)-1-(2-methylphenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-3H-1,3-benzoxazole-5-carboxamide
ChEMBL: CHEMBL4869401
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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