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BioLiP

PDB CCD ID: PNT
Number of entries in BioLiP: 13
Chemical formula: C19 H24 N4 O2
InChI: InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
InChIKey: XDRYMKDFEDOLFX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O(c1ccc(cc1)C(=[N@H])N)CCCCCOc2ccc(C(=[N@H])N)cc2
CACTVS 3.341NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=N)N)OCCCCCOc2ccc(cc2)C(=N)N
Name:1,5-BIS(4-AMIDINOPHENOXY)PENTANE
ChEMBL: CHEMBL55
DrugBank: DB00738
ZINC: ZINC000001530775
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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