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BioLiP

PDB CCD ID: A1D5J
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N2 O4
InChI: InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)O[C@H](C(=O)O)C(c2ccccc2)(c3ccccc3)OC)C
CACTVS 3.385COC([CH](Oc1nc(C)cc(C)n1)C(O)=O)(c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)OC(C(=O)O)C(c2ccccc2)(c3ccccc3)OC)C
Name:Ambrisentan
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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