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BioLiP

PDB CCD ID: IYH
Number of entries in BioLiP: 4
Chemical formula: C12 H11 N5 O2
InChI: InChI=1S/C12H11N5O2/c18-12(19)10-11(16-8-3-13-6-14-4-8)15-5-9(17-10)7-1-2-7/h3-7H,1-2H2,(H,15,16)(H,18,19)
InChIKey: XPMIAHQITIWANE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1nc(cnc1Nc1cncnc1)C1CC1
CACTVS 3.385OC(=O)c1nc(cnc1Nc2cncnc2)C3CC3
OpenEye OEToolkits 2.0.7c1c(cncn1)Nc2c(nc(cn2)C3CC3)C(=O)O
Name:6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxylic acid
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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