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BioLiP

PDB CCD ID: 1N3
Number of entries in BioLiP: 1
Chemical formula: C21 H25 Br N6 O2
InChI: InChI=1S/C21H25BrN6O2/c1-30-14-5-3-13(4-6-14)18-27-17-16(15(22)11-26-19(17)28-18)24-9-2-10-25-20(29)21(12-23)7-8-21/h3-6,11H,2,7-10,12,23H2,1H3,(H,25,29)(H2,24,26,27,28)
InChIKey: XUELBKVSGYWSKD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCCCNc3c(Br)cnc2c3nc(c1ccc(OC)cc1)n2)C4(CN)CC4
OpenEye OEToolkits 1.7.6COc1ccc(cc1)c2[nH]c3c(n2)c(c(cn3)Br)NCCCNC(=O)C4(CC4)CN
CACTVS 3.370COc1ccc(cc1)c2[nH]c3ncc(Br)c(NCCCNC(=O)C4(CN)CC4)c3n2
Name:1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarboxamide
ChEMBL: CHEMBL2011932
ZINC: ZINC000084603150
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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