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BioLiP

PDB CCD ID: CD2
Number of entries in BioLiP: 1
Chemical formula: C20 H17 N5 O2
InChI: InChI=1S/C20H17N5O2/c21-6-8-25-19(20(26)27)11-18(24-25)14-5-7-22-17(10-14)15-9-13-3-1-2-4-16(13)23-12-15/h1-5,7,9-12H,6,8,21H2,(H,26,27)
InChIKey: IDPLDWUOSVSMNS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NCCn1nc(cc1C(O)=O)c2ccnc(c2)c3cnc4ccccc4c3
ACDLabs 12.01O=C(O)c1cc(nn1CCN)c4ccnc(c2cc3ccccc3nc2)c4
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc(n(n4)CCN)C(=O)O
Name:1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid
ChEMBL: CHEMBL1738780
ZINC: ZINC000003962029
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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