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BioLiP

PDB CCD ID: W8Y
Number of entries in BioLiP: 2
Chemical formula: C24 H21 N5 O3
InChI: InChI=1S/C24H21N5O3/c1-28-22(12-18(27-28)15-6-3-2-4-7-15)26-19-10-17(30)11-21(31)23(19)24(32)29-13-16-8-5-9-25-20(16)14-29/h2-12,26,30-31H,13-14H2,1H3
InChIKey: BMYNNJVPFOZAKG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(cc(cc(c1C(=O)N2Cc3c(C2)cccn3)Nc5cc(c4ccccc4)nn5C)O)O
OpenEye OEToolkits 2.0.7Cn1c(cc(n1)c2ccccc2)Nc3cc(cc(c3C(=O)N4Cc5cccnc5C4)O)O
CACTVS 3.385Cn1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4cccnc4C3)c5ccccc5
Name:(5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]phenyl}methanone
ChEMBL: CHEMBL4449977
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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