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BioLiP

PDB CCD ID: IE8
Number of entries in BioLiP: 2
Chemical formula: C24 H20 N4 O2
InChI: InChI=1S/C24H20N4O2/c25-12-22(16-5-2-1-3-6-16)30-18-11-20(23(27-13-18)17-8-10-29-15-17)21-14-28-24-19(21)7-4-9-26-24/h1-11,13-15,22H,12,25H2,(H,26,28)/t22-/m0/s1
InChIKey: GQBPIQNQRCHGPJ-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H](CN)Oc2cc(c(nc2)c3ccoc3)c4c[nH]c5c4cccn5
CACTVS 3.370NC[C@H](Oc1cnc(c2cocc2)c(c1)c3c[nH]c4ncccc34)c5ccccc5
ACDLabs 12.01n2cc(OC(c1ccccc1)CN)cc(c2c3ccoc3)c5c4cccnc4nc5
CACTVS 3.370NC[CH](Oc1cnc(c2cocc2)c(c1)c3c[nH]c4ncccc34)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(CN)Oc2cc(c(nc2)c3ccoc3)c4c[nH]c5c4cccn5
Name:5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine
ChEMBL: CHEMBL3330168
ZINC: ZINC000095920830
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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