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BioLiP

PDB CCD ID: VR9
Number of entries in BioLiP: 1
Chemical formula: C21 H20 Cl N3 O3
InChI: InChI=1S/C21H20ClN3O3/c1-3-21(26)24(2)9-10-27-20-12-16(22)6-7-19(20)28-18-5-4-8-25-14-15(13-23)11-17(18)25/h4-8,11-12,14H,3,9-10H2,1-2H3
InChIKey: JGVPYFGTILBIQL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc2cccn3cc(cc23)C#N
ACDLabs 12.01CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc1cccn2cc(cc12)C#N
OpenEye OEToolkits 2.0.7CCC(=O)N(C)CCOc1cc(ccc1Oc2cccn3c2cc(c3)C#N)Cl
Name:N-[2-(5-chloro-2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide
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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