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BioLiP

PDB CCD ID: A1IE5
Number of entries in BioLiP: 2
Chemical formula: C20 H22 N4 O3
InChI: InChI=1S/C20H22N4O3/c1-12-10-16(24-17(22-12)13-6-7-13)18(25)23-15-5-3-4-14(11-15)20(2)8-9-21-19(26)27-20/h3-5,10-11,13H,6-9H2,1-2H3,(H,21,26)(H,23,25)/t20-/m0/s1
InChIKey: GEVKVDLYMGMTDW-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)C4(CCNC(=O)O4)C
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C@@]4(CCNC(=O)O4)C
CACTVS 3.385Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C]4(C)CCNC(=O)O4
CACTVS 3.385Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C@]4(C)CCNC(=O)O4
Name:2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide
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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