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BioLiP

PDB CCD ID: 1P5
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N8 O
InChI: InChI=1S/C20H26N8O/c1-3-26(4-2)20(29)14-7-5-9-27(12-14)16-11-15(23-13-24-16)17-18(21)25-28-10-6-8-22-19(17)28/h6,8,10-11,13-14H,3-5,7,9,12H2,1-2H3,(H2,21,25)/t14-/m0/s1
InChIKey: DKQKJWFBAJGEBC-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02O=C(N(CC)CC)C4CCCN(c3ncnc(c1c2ncccn2nc1N)c3)C4
OpenEye OEToolkits 1.7.0CCN(CC)C(=O)[C@H]1CCC[N@@](C1)c2cc(ncn2)c3c(nn4c3nccc4)N
CACTVS 3.352CCN(CC)C(=O)[CH]1CCCN(C1)c2cc(ncn2)c3c(N)nn4cccnc34
CACTVS 3.352CCN(CC)C(=O)[C@H]1CCCN(C1)c2cc(ncn2)c3c(N)nn4cccnc34
OpenEye OEToolkits 1.7.0CCN(CC)C(=O)C1CCCN(C1)c2cc(ncn2)c3c(nn4c3nccc4)N
Name:(3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
ZINC: ZINC000044673537
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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