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BioLiP

PDB CCD ID: 5AY
Number of entries in BioLiP: 2
Chemical formula: C20 H21 N7 O
InChI: InChI=1S/C20H21N7O/c1-26-12-14(11-24-26)10-22-19-9-20(25-18-5-7-23-27(18)19)28-13-15-8-16(15)17-4-2-3-6-21-17/h2-7,9,11-12,15-16,22H,8,10,13H2,1H3/t15-,16+/m1/s1
InChIKey: YLPZTDCVMOWRPZ-CVEARBPZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(CNc2cc(OC[CH]3C[CH]3c4ccccn4)nc5ccnn25)cn1
OpenEye OEToolkits 1.9.2Cn1cc(cn1)CNc2cc(nc3n2ncc3)OC[C@H]4C[C@@H]4c5ccccn5
ACDLabs 12.01c1c(nc3n(c1NCc2cnn(c2)C)ncc3)OCC4C(C4)c5ccccn5
OpenEye OEToolkits 1.9.2Cn1cc(cn1)CNc2cc(nc3n2ncc3)OCC4CC4c5ccccn5
CACTVS 3.385Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c4ccccn4)nc5ccnn25)cn1
Name:N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyridin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-7-amine
ChEMBL: CHEMBL3695713
ZINC: ZINC000217126098
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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