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BioLiP

PDB CCD ID: VRQ
Number of entries in BioLiP: 1
Chemical formula: C23 H19 Cl N2 O3
InChI: InChI=1S/C23H19ClN2O3/c1-3-23(27)26(2)11-12-28-22-14-18(24)8-10-21(22)29-20-6-4-5-17-13-16(15-25)7-9-19(17)20/h3-10,13-14H,1,11-12H2,2H3
InChIKey: VMGFTWZDKNGWBB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(CCOc1cc(ccc1Oc2cccc3c2ccc(c3)C#N)Cl)C(=O)C=C
CACTVS 3.385CN(CCOc1cc(Cl)ccc1Oc2cccc3cc(ccc23)C#N)C(=O)C=C
ACDLabs 12.01Clc1cc(OCCN(C)C(=O)C=C)c(Oc2cccc3cc(C#N)ccc23)cc1
Name:N-(2-{5-chloro-2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide
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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