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BioLiP

PDB CCD ID: MVG
Number of entries in BioLiP: 1
Chemical formula: C21 H19 N5 O2
InChI: InChI=1S/C21H19N5O2/c1-13(2)24-17-8-7-16-10-23-26(19(16)9-17)20-12-22-11-18(25-20)14-3-5-15(6-4-14)21(27)28/h3-13,24H,1-2H3,(H,27,28)
InChIKey: RJXWGPDMMDILGJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)Nc1ccc2cnn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1
ACDLabs 12.01O=C(O)c1ccc(cc1)c2nc(cnc2)n4ncc3ccc(cc34)NC(C)C
OpenEye OEToolkits 1.7.6CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)c4ccc(cc4)C(=O)O
Name:4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
ChEMBL: CHEMBL4228654
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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