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BioLiP

PDB CCD ID: B43
Number of entries in BioLiP: 4
Chemical formula: C23 H22 N4 O
InChI: InChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)
InChIKey: FMETVQKSDIOGPX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
ACDLabs 10.04n1c(c2c(nc1)n(cc2c4ccc(Oc3ccccc3)cc4)C5CCCC5)N
CACTVS 3.341Nc1ncnc2n(cc(c3ccc(Oc4ccccc4)cc3)c12)C5CCCC5
Name:4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane;
7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL: CHEMBL47940
ZINC: ZINC000002541690
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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