SEQ2FUN

BioLiP

PDB CCD ID: 0OV
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N5 O2
InChI: InChI=1S/C16H19N5O2/c1-10-4-2-3-5-12(10)23-16-19-14(18)13-11(22)6-8-21(9-7-17)15(13)20-16/h6,8,10,12H,2-5,9H2,1H3,(H2,18,19,20)/t10-,12+/m1/s1
InChIKey: MZUFVSMPTFUMGZ-PWSUYJOCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@@H]1CCCC[C@@H]1Oc2nc(N)c3C(=O)C=CN(CC#N)c3n2
OpenEye OEToolkits 1.7.6C[C@@H]1CCCC[C@@H]1Oc2nc(c3c(n2)N(C=CC3=O)CC#N)N
ACDLabs 12.01O=C3c1c(nc(nc1N)OC2CCCCC2C)N(C=C3)CC#N
OpenEye OEToolkits 1.7.6CC1CCCCC1Oc2nc(c3c(n2)N(C=CC3=O)CC#N)N
CACTVS 3.370C[CH]1CCCC[CH]1Oc2nc(N)c3C(=O)C=CN(CC#N)c3n2
Name:[4-amino-2-{[(1S,2R)-2-methylcyclohexyl]oxy}-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl]acetonitrile
ZINC: ZINC000095920548
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).