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BioLiP

PDB CCD ID: WXD
Number of entries in BioLiP: 1
Chemical formula: C14 H20 N4 O2 S
InChI: InChI=1S/C14H20N4O2S/c1-3-10-7-15-13-12(10)14(17-9-16-13)18-6-4-5-11(8-18)21(2,19)20/h7,9,11H,3-6,8H2,1-2H3,(H,15,16,17)/t11-/m0/s1
InChIKey: KOOLXXAPHSXXFR-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C)(=O)=O)c12
OpenEye OEToolkits 2.0.7CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)S(=O)(=O)C
CACTVS 3.385CCc1c[nH]c2ncnc(N3CCC[C@@H](C3)[S](C)(=O)=O)c12
ACDLabs 12.01c3(N1CCCC(C1)S(C)(=O)=O)c2c(CC)cnc2ncn3
OpenEye OEToolkits 2.0.7CCc1c[nH]c2c1c(ncn2)N3CCCC(C3)S(=O)(=O)C
Name:5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
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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