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BioLiP

PDB CCD ID: B99
Number of entries in BioLiP: 1
Chemical formula: C28 H25 N5 O2
InChI: InChI=1S/C28H25N5O2/c1-17-24-11-18(6-7-27(24)33-32-17)25-12-22(14-31-28(25)19-8-9-34-15-19)35-16-21(29)10-20-13-30-26-5-3-2-4-23(20)26/h2-9,11-15,21,30H,10,16,29H2,1H3,(H,32,33)/t21-/m0/s1
InChIKey: XONRTPBYDAFIRW-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Cc1[nH]nc2ccc(cc12)c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3c6cocc6
OpenEye OEToolkits 1.7.0Cc1c2cc(ccc2n[nH]1)c3cc(cnc3c4ccoc4)OC[C@H](Cc5c[nH]c6c5cccc6)N
OpenEye OEToolkits 1.7.0Cc1c2cc(ccc2n[nH]1)c3cc(cnc3c4ccoc4)OCC(Cc5c[nH]c6c5cccc6)N
CACTVS 3.352Cc1[nH]nc2ccc(cc12)c3cc(OC[CH](N)Cc4c[nH]c5ccccc45)cnc3c6cocc6
Name:(2S)-1-{[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy}-3-(1H-indol-3-yl)propan-2-amine
ChEMBL: CHEMBL593490
ZINC: ZINC000045339871
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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