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BioLiP

PDB CCD ID: KRW
Number of entries in BioLiP: 1
Chemical formula: C19 H16 N8 O
InChI: InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2
InChIKey: PDMUGYOXRHVNMO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)CCO)nn3
CACTVS 3.385OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2
ACDLabs 12.01OCCn5ncc(c1nc2c(nc1)nnn2Cc4cc3cccnc3cc4)c5
Name:2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL
ChEMBL: CHEMBL2001019
DrugBank: DB12848
ZINC: ZINC000043195316
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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