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BioLiP

PDB CCD ID: I16
Number of entries in BioLiP: 2
Chemical formula: C27 H29 N5 O
InChI: InChI=1S/C27H29N5O/c28-15-19-1-3-22(4-2-19)26-27(23-7-5-21(6-8-23)24-11-14-33-18-24)32-25(17-31-26)30-16-20-9-12-29-13-10-20/h1-8,11,14,17-18,20,29H,9-10,12-13,15-16,28H2,(H,30,32)
InChIKey: INAQUPORVOZIIL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CN)c2c(nc(cn2)NCC3CCNCC3)c4ccc(cc4)c5ccoc5
ACDLabs 12.01NCc1ccc(cc1)c2ncc(nc2c4ccc(c3ccoc3)cc4)NCC5CCNCC5
CACTVS 3.385NCc1ccc(cc1)c2ncc(NCC3CCNCC3)nc2c4ccc(cc4)c5cocc5
Name:5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-N-[(piperidin-4-yl)methyl]pyrazin-2-amine
ChEMBL: CHEMBL4862353
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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