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BioLiP

PDB CCD ID: EAF
Number of entries in BioLiP: 1
Chemical formula: C25 H22 N4 O3
InChI: InChI=1S/C25H22N4O3/c1-2-32-18-11-9-17(10-12-18)24-21-22(19-7-3-4-8-20(19)30)27-28-23(21)25(31)29(24)15-16-6-5-13-26-14-16/h3-14,24,30H,2,15H2,1H3,(H,27,28)/t24-/m1/s1
InChIKey: OPUCTGDZUQCRQM-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1)C2c3c(n[nH]c3C(=O)N2Cc4cccnc4)c5ccccc5O
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1)[C@@H]2c3c(n[nH]c3C(=O)N2Cc4cccnc4)c5ccccc5O
CACTVS 3.385CCOc1ccc(cc1)[CH]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24
CACTVS 3.385CCOc1ccc(cc1)[C@H]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24
Name:(4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
ZINC: ZINC000008845352
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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