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BioLiP Library

PDB CCD ID: 6EA
Number of entries in BioLiP: 1
Chemical formula: C24 H21 N5 O
InChI: InChI=1S/C24H21N5O/c25-18(11-17-12-28-22-4-2-1-3-19(17)22)15-30-24-14-27-13-23-20(24)5-6-21(29-23)16-7-9-26-10-8-16/h1-10,12-14,18,28H,11,15,25H2/t18-/m0/s1
InChIKey: DQIXTEDFNFZMCM-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[CH](COc1cncc2nc(ccc12)c3ccncc3)Cc4c[nH]c5ccccc45
ACDLabs 10.04n1ccc(cc1)c2nc5c(cc2)c(OCC(N)Cc4c3ccccc3nc4)cnc5
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(COc3cncc4c3ccc(n4)c5ccncc5)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](COc3cncc4c3ccc(n4)c5ccncc5)N
CACTVS 3.341N[C@H](COc1cncc2nc(ccc12)c3ccncc3)Cc4c[nH]c5ccccc45
Name:(1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE
ChEMBL: CHEMBL207496
DrugBank: DB07204
ZINC: ZINC000014957568
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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