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BioLiP Library

PDB CCD ID: W8S
Number of entries in BioLiP: 2
Chemical formula: C26 H24 N4 O4
InChI: InChI=1S/C26H24N4O4/c1-29-24(13-21(28-29)16-8-5-9-20(10-16)34-2)27-22-11-19(31)12-23(32)25(22)26(33)30-14-17-6-3-4-7-18(17)15-30/h3-13,27,31-32H,14-15H2,1-2H3
InChIKey: ZXMXRXCCHDGDFA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cn2c(cc(c1cc(ccc1)OC)n2)Nc3cc(O)cc(c3C(=O)N4Cc5c(C4)cccc5)O
CACTVS 3.385COc1cccc(c1)c2cc(Nc3cc(O)cc(O)c3C(=O)N4Cc5ccccc5C4)n(C)n2
OpenEye OEToolkits 2.0.7Cn1c(cc(n1)c2cccc(c2)OC)Nc3cc(cc(c3C(=O)N4Cc5ccccc5C4)O)O
Name:(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]amino}phenyl)methanone
ChEMBL: CHEMBL4567991
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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