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BioLiP

PDB CCD ID: 18P
Number of entries in BioLiP: 3
Chemical formula: C18 H18 Cl N5 O2
InChI: InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)/t18-/m1/s1
InChIKey: MRYFMHAPTQCQLE-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN1CC(=N[C@@](C)(C1=O)c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N
ACDLabs 12.01Clc1ccc(nc1)C(=O)Nc2cccc(c2)C3(N=C(N)CN(C3=O)C)C
OpenEye OEToolkits 1.7.2C[C@]1(C(=O)N(CC(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)Cl
OpenEye OEToolkits 1.7.2CC1(C(=O)N(CC(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)Cl
CACTVS 3.370CN1CC(=N[C](C)(C1=O)c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N
Name:N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide
ChEMBL: CHEMBL1923160
ZINC: ZINC000072318808
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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