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BioLiP Library

PDB CCD ID: 1JD
Number of entries in BioLiP: 1
Chemical formula: C22 H22 Cl N7 O3
InChI: InChI=1S/C22H22ClN7O3/c1-13(2)32-11-17(21(31)29-18-7-6-14(3)9-25-18)33-22-15-10-28-30(19(15)26-12-27-22)20-16(23)5-4-8-24-20/h4-10,12-13,17H,11H2,1-3H3,(H,25,29,31)/t17-/m0/s1
InChIKey: AAGISEXHOPCAHZ-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(nc1)NC(=O)C(COC(C)C)Oc2c3cnn(c3ncn2)c4c(cccn4)Cl
CACTVS 3.370CC(C)OC[C@H](Oc1ncnc2n(ncc12)c3ncccc3Cl)C(=O)Nc4ccc(C)cn4
ACDLabs 12.01O=C(Nc1ncc(cc1)C)C(Oc2ncnc3c2cnn3c4ncccc4Cl)COC(C)C
CACTVS 3.370CC(C)OC[CH](Oc1ncnc2n(ncc12)c3ncccc3Cl)C(=O)Nc4ccc(C)cn4
OpenEye OEToolkits 1.7.6Cc1ccc(nc1)NC(=O)[C@H](COC(C)C)Oc2c3cnn(c3ncn2)c4c(cccn4)Cl
Name:(2S)-2-{[1-(3-chloropyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-methylpyridin-2-yl)-3-(propan-2-yloxy)propanamide
ChEMBL: CHEMBL3221489
ZINC: ZINC000095921149
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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