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BioLiP Library

PDB CCD ID: HAK
Number of entries in BioLiP: 1
Chemical formula: C27 H20 N8 O
InChI: InChI=1S/C27H20N8O/c1-35-9-5-17-2-3-18(10-25(17)35)22-11-19(12-23-26(22)32-8-7-31-23)33-24-15-28-6-4-21(24)27(36)34-20-13-29-16-30-14-20/h2-16,33H,1H3,(H,34,36)
InChIKey: VODZTUQHGMHXRJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)Nc6cncnc6
CACTVS 3.385Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)Nc5cncnc5)cc6nccnc36
Name:3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-pyrimidin-5-yl-pyridine-4-carboxamide
ChEMBL: CHEMBL4470835
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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