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BioLiP

PDB CCD ID: D6I
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N7 O
InChI: InChI=1S/C21H23N7O/c1-27(2)10-5-11-29-16-8-9-19(22-13-16)26-20-12-21(24-14-23-20)28-15-25-17-6-3-4-7-18(17)28/h3-4,6-9,12-15H,5,10-11H2,1-2H3,(H,22,23,24,26)
InChIKey: VKUXBRRQHBTQPW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(C)CCCOc1ccc(nc1)Nc2cc(ncn2)n3cnc4c3cccc4
ACDLabs 12.01n2c1ccccc1n(c2)c4ncnc(Nc3ncc(OCCCN(C)C)cc3)c4
CACTVS 3.385CN(C)CCCOc1ccc(Nc2cc(ncn2)n3cnc4ccccc34)nc1
Name:6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]pyridin-2-yl]pyrimidin-4-amine
ChEMBL: CHEMBL3983798
ZINC: ZINC000098208783
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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