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BioLiP

PDB CCD ID: 35O
Number of entries in BioLiP: 2
Chemical formula: C20 H24 N6 O3
InChI: InChI=1S/C20H24N6O3/c1-12(18(27)23-13-7-9-15(29-2)10-8-13)22-20-24-17-16(19(28)25-20)11-21-26(17)14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H,23,27)(H2,22,24,25,28)/t12-/m1/s1
InChIKey: UBBCZBKJYNXHGT-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](C(=O)Nc1ccc(cc1)OC)NC2=NC(=O)c3cnn(c3N2)C4CCCC4
CACTVS 3.385COc1ccc(NC(=O)[C@@H](C)NC2=NC(=O)c3cnn(C4CCCC4)c3N2)cc1
CACTVS 3.385COc1ccc(NC(=O)[CH](C)NC2=NC(=O)c3cnn(C4CCCC4)c3N2)cc1
ACDLabs 12.01O=C(Nc1ccc(OC)cc1)C(NC2=NC(=O)c3c(N2)n(nc3)C4CCCC4)C
OpenEye OEToolkits 1.7.6CC(C(=O)Nc1ccc(cc1)OC)NC2=NC(=O)c3cnn(c3N2)C4CCCC4
Name:N~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-(4-methoxyphenyl)-D-alaninamide
ChEMBL: CHEMBL3360415
ZINC: ZINC000263621080
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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