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BioLiP

PDB CCD ID: K4W
Number of entries in BioLiP: 2
Chemical formula: C18 H26 N6 O3
InChI: InChI=1S/C18H26N6O3/c1-4-13(10-25)21-18-22-16(15(24-27)17(23-18)20-11(2)3)19-9-12-5-7-14(26)8-6-12/h5-8,11,13,25-26H,4,9-10H2,1-3H3,(H3,19,20,21,22,23)/t13-/m1/s1
InChIKey: JREKZOMBYITGOF-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](CO)Nc1nc(NCc2ccc(O)cc2)c(N=O)c(NC(C)C)n1
CACTVS 3.385CC[C@H](CO)Nc1nc(NCc2ccc(O)cc2)c(N=O)c(NC(C)C)n1
OpenEye OEToolkits 2.0.7CCC(CO)Nc1nc(c(c(n1)NC(C)C)N=O)NCc2ccc(cc2)O
OpenEye OEToolkits 2.0.7CC[C@H](CO)Nc1nc(c(c(n1)NC(C)C)N=O)NCc2ccc(cc2)O
Name:4-[[[5-nitroso-2-[[(2~{R})-1-oxidanylbutan-2-yl]amino]-6-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]phenol
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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