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BioLiP

PDB CCD ID: V9K
Number of entries in BioLiP: 1
Chemical formula: C21 H26 N2 O4
InChI: InChI=1S/C21H26N2O4/c1-13(14-6-4-3-5-7-14)19-17(12-18(27-19)21(26)22-2)20(25)23-15-8-10-16(24)11-9-15/h3-7,12-13,15-16,24H,8-11H2,1-2H3,(H,22,26)(H,23,25)/t13-,15-,16-/m0/s1
InChIKey: BRAMSTZRKUJRKS-BPUTZDHNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1oc([C@@H](C)c2ccccc2)c(c1)C(=O)N[C@H]3CC[C@H](O)CC3
OpenEye OEToolkits 2.0.7CC(c1ccccc1)c2c(cc(o2)C(=O)NC)C(=O)NC3CCC(CC3)O
CACTVS 3.385CNC(=O)c1oc([CH](C)c2ccccc2)c(c1)C(=O)N[CH]3CC[CH](O)CC3
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)c2c(cc(o2)C(=O)NC)C(=O)NC3CCC(CC3)O
Name:2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide;
N4-hydroxycyclohexyl-N2-methyl-5-phenylethyl-furan-2,4-dicarboxamide
ChEMBL: CHEMBL4865767
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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