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BioLiP

PDB CCD ID: 2OL
Number of entries in BioLiP: 2
Chemical formula: C22 H26 N6 O2
InChI: InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
InChIKey: RZXMIHOUHYSGJO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCNc1nc2ccc(cc2n1c3ccnc(N)n3)C#CC4(O)CCCCC4
ACDLabs 12.01OC4(C#Cc1ccc2nc(NCCOC)n(c2c1)c3nc(ncc3)N)CCCCC4
OpenEye OEToolkits 1.7.6COCCNc1nc2ccc(cc2n1c3ccnc(n3)N)C#CC4(CCCCC4)O
Name:1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol
ChEMBL: CHEMBL3128042
ZINC: ZINC000098208220
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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