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BioLiP

PDB CCD ID: ZWV
Number of entries in BioLiP: 4
Chemical formula: C28 H42 N8 O3
InChI: InChI=1S/C28H42N8O3/c1-3-4-21(7-12-37)32-27-26-23(33-28(29)34-27)17-31-36(26)18-24-25(38-2)15-20(16-30-24)19-5-10-35(11-6-19)22-8-13-39-14-9-22/h15-17,19,21-22,37H,3-14,18H2,1-2H3,(H3,29,32,33,34)/t21-/m0/s1
InChIKey: RZRJLAWKPZNKQG-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC(CCO)Nc1c2c(cnn2Cc3c(cc(cn3)C4CCN(CC4)C5CCOCC5)OC)nc(n1)N
CACTVS 3.385CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(cc3OC)C4CCN(CC4)C5CCOCC5)c12
OpenEye OEToolkits 2.0.7CCC[C@@H](CCO)Nc1c2c(cnn2Cc3c(cc(cn3)C4CCN(CC4)C5CCOCC5)OC)nc(n1)N
CACTVS 3.385CCC[CH](CCO)Nc1nc(N)nc2cnn(Cc3ncc(cc3OC)C4CCN(CC4)C5CCOCC5)c12
ACDLabs 12.01CCCC(CCO)Nc1nc(N)nc2cnn(Cc3ncc(cc3OC)C3CCN(CC3)C3CCOCC3)c12
Name:(3S)-3-{[5-amino-1-({3-methoxy-5-[1-(oxan-4-yl)piperidin-4-yl]pyridin-2-yl}methyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino}hexan-1-ol
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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