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BioLiP

PDB CCD ID: X6D
Number of entries in BioLiP: 1
Chemical formula: C28 H30 Br Cl N6 O
InChI: InChI=1S/C28H30BrClN6O/c29-24-17-31-28-25(26(24)36-11-9-34(10-12-36)18-21-3-7-23(30)8-4-21)32-27(33-28)22-5-1-20(2-6-22)19-35-13-15-37-16-14-35/h1-8,17H,9-16,18-19H2,(H,31,32,33)
InChIKey: IZRXRZKKTJHSGV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Clc1ccc(CN2CCN(CC2)c3c(Br)cnc4[nH]c(nc34)c5ccc(CN6CCOCC6)cc5)cc1
ACDLabs 10.04Clc1ccc(cc1)CN6CCN(c2c(Br)cnc3nc(nc23)c4ccc(cc4)CN5CCOCC5)CC6
OpenEye OEToolkits 1.6.1c1cc(ccc1CN2CCOCC2)c3[nH]c4c(n3)c(c(cn4)Br)N5CCN(CC5)Cc6ccc(cc6)Cl
Name:6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE;
CTT137444
ChEMBL: CHEMBL1083772
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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