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BioLiP

PDB CCD ID: XXF
Number of entries in BioLiP: 5
Chemical formula: C22 H23 Cl N6 O
InChI: InChI=1S/C22H23ClN6O/c1-28-7-5-22(6-8-28)13-29(9-10-30-22)21-18-17(16-4-2-3-15(11-16)12-24)19(23)27-20(18)25-14-26-21/h2-4,11,14H,5-10,13H2,1H3,(H,25,26,27)
InChIKey: ZNRKSAWCBMXCBN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#Cc1cccc(c1)c1c2c([NH]c1Cl)ncnc2N1CC2(CCN(C)CC2)OCC1
OpenEye OEToolkits 2.0.7CN1CCC2(CC1)CN(CCO2)c3c4c(c([nH]c4ncn3)Cl)c5cccc(c5)C#N
CACTVS 3.385CN1CCC2(CC1)CN(CCO2)c3ncnc4[nH]c(Cl)c(c5cccc(c5)C#N)c34
Name:(3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
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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