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BioLiP

PDB CCD ID: HIG
Number of entries in BioLiP: 2
Chemical formula: C26 H25 N7
InChI: InChI=1S/C26H25N7/c1-4-23-28-24-15(2)13-16(3)27-26(24)33(23)22-12-10-18-14-17(9-11-20(18)22)19-7-5-6-8-21(19)25-29-31-32-30-25/h5-9,11,13-14,22H,4,10,12H2,1-3H3,(H,29,30,31,32)/t22-/m0/s1
InChIKey: PACFDFGGIPMOKL-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCc1nc2c(cc(nc2n1[C@H]3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C)C
OpenEye OEToolkits 1.7.0CCc1nc2c(cc(nc2n1C3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C)C
CACTVS 3.370CCc1nc2c(C)cc(C)nc2n1[CH]3CCc4cc(ccc34)c5ccccc5c6[nH]nnn6
CACTVS 3.370CCc1nc2c(C)cc(C)nc2n1[C@H]3CCc4cc(ccc34)c5ccccc5c6[nH]nnn6
ACDLabs 12.01n1nnnc1c2c(cccc2)c3ccc6c(c3)CCC6n4c5nc(cc(c5nc4CC)C)C
Name:2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridine
ChEMBL: CHEMBL1801712
ZINC: ZINC000000837921
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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