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BioLiP

PDB CCD ID: A1H4H
Number of entries in BioLiP: 2
Chemical formula: C21 H22 Cl N7
InChI: InChI=1S/C21H22ClN7/c1-28-10-16-17(27-28)5-4-14(19(16)22)15-8-25-21-20(15)24-9-18(26-21)29-12-2-3-13(29)7-11(23)6-12/h4-5,8-13H,2-3,6-7,23H2,1H3,(H,25,26)/t11-,12+,13-
InChIKey: XRNTZAQBJAFMBB-CLLJXQQHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc2c(Cl)c(ccc2n1)c3c[nH]c4nc(cnc34)N5[C@@H]6CC[C@H]5C[C@@H](N)C6
OpenEye OEToolkits 2.0.7Cn1cc2c(n1)ccc(c2Cl)c3c[nH]c4c3ncc(n4)N5C6CCC5CC(C6)N
OpenEye OEToolkits 2.0.7Cn1cc2c(n1)ccc(c2Cl)c3c[nH]c4c3ncc(n4)N5[C@@H]6CC[C@H]5CC(C6)N
CACTVS 3.385Cn1cc2c(Cl)c(ccc2n1)c3c[nH]c4nc(cnc34)N5[CH]6CC[CH]5C[CH](N)C6
Name:(1R,5S)-8-[7-(4-chloranyl-2-methyl-indazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
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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