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BioLiP

PDB CCD ID: 8I1
Number of entries in BioLiP: 1
Chemical formula: C28 H27 N5 O3
InChI: InChI=1S/C28H27N5O3/c1-34-26-11-22-21-10-24(33-28(30)23(21)15-32-25(22)12-27(26)35-2)18-9-20(14-31-13-18)36-16-19(29)8-17-6-4-3-5-7-17/h3-7,9-15,19H,8,16,29H2,1-2H3,(H2,30,33)/t19-/m1/s1
InChIKey: XNXUJUXYVTYIGP-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352COc1cc2ncc3c(N)nc(cc3c2cc1OC)c4cncc(OC[CH](N)Cc5ccccc5)c4
ACDLabs 11.02n2c1cc(OC)c(OC)cc1c5c(c2)c(nc(c4cc(OCC(N)Cc3ccccc3)cnc4)c5)N
OpenEye OEToolkits 1.7.0COc1cc2c3cc(nc(c3cnc2cc1OC)N)c4cc(cnc4)OCC(Cc5ccccc5)N
CACTVS 3.352COc1cc2ncc3c(N)nc(cc3c2cc1OC)c4cncc(OC[C@H](N)Cc5ccccc5)c4
OpenEye OEToolkits 1.7.0COc1cc2c3cc(nc(c3cnc2cc1OC)N)c4cc(cnc4)OC[C@@H](Cc5ccccc5)N
Name:2-(5-{[(2R)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine
ChEMBL: CHEMBL1095294
ZINC: ZINC000044675807
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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