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BioLiP

PDB CCD ID: JVJ
Number of entries in BioLiP: 2
Chemical formula: C27 H28 N4 O2
InChI: InChI=1S/C27H28N4O2/c28-15-19-1-3-22(4-2-19)26-27(23-7-5-21(6-8-23)24-11-14-32-18-24)31-25(16-30-26)33-17-20-9-12-29-13-10-20/h1-8,11,14,16,18,20,29H,9-10,12-13,15,17,28H2
InChIKey: NRQBIXPRZQFYDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NCc1ccc(cc1)c4c(c3ccc(c2ccoc2)cc3)nc(cn4)OCC5CCNCC5
CACTVS 3.385NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc4)c5cocc5
OpenEye OEToolkits 2.0.6c1cc(ccc1CN)c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)c5ccoc5
Name:1-(4-{3-[4-(furan-3-yl)phenyl]-5-[(piperidin-4-yl)methoxy]pyrazin-2-yl}phenyl)methanamine
ChEMBL: CHEMBL4850391
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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