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BioLiP

PDB CCD ID: EA9
Number of entries in BioLiP: 1
Chemical formula: C27 H26 N4 O4
InChI: InChI=1S/C27H26N4O4/c1-3-13-35-21-11-10-18(14-22(21)34-2)26-23-24(19-8-4-5-9-20(19)32)29-30-25(23)27(33)31(26)16-17-7-6-12-28-15-17/h4-12,14-15,26,32H,3,13,16H2,1-2H3,(H,29,30)/t26-/m1/s1
InChIKey: VDJNZGXOMKRJML-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCOc1ccc(cc1OC)[C@@H]2c3c(n[nH]c3C(=O)N2Cc4cccnc4)c5ccccc5O
CACTVS 3.385CCCOc1ccc(cc1OC)[CH]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24
OpenEye OEToolkits 2.0.7CCCOc1ccc(cc1OC)C2c3c(n[nH]c3C(=O)N2Cc4cccnc4)c5ccccc5O
CACTVS 3.385CCCOc1ccc(cc1OC)[C@H]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24
Name:(4R)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-propoxy-phenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
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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