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BioLiP

PDB CCD ID: IP7
Number of entries in BioLiP: 1
Chemical formula: C26 H23 N5 O
InChI: InChI=1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)
InChIKey: KMBPJSHPAXOXBT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1ncccc1NCc2cc(ccc2OCc3ccccn3)c4ccc5cc[nH]c5c4
ACDLabs 10.04n1ccccc1COc4ccc(c2ccc3c(c2)ncc3)cc4CNc5cccnc5N
OpenEye OEToolkits 1.5.0c1ccnc(c1)COc2ccc(cc2CNc3cccnc3N)c4ccc5cc[nH]c5c4
Name:N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE
ChEMBL: CHEMBL220428
DrugBank: DB07994
ZINC: ZINC000011726159
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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