SEQ2FUN

BioLiP

PDB CCD ID: E75
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N4 O2
InChI: InChI=1S/C20H22N4O2/c1-13-18(19(24-26-13)14-5-3-2-4-6-14)17-11-12-21-20(23-17)22-15-7-9-16(25)10-8-15/h2-6,11-12,15-16,25H,7-10H2,1H3,(H,21,22,23)/t15-,16-
InChIKey: HOQWCELNTHTYAP-WKILWMFISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC4CCC(Nc1nccc(n1)c3c(onc3c2ccccc2)C)CC4
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2)c3ccnc(n3)NC4CCC(CC4)O
CACTVS 3.370Cc1onc(c2ccccc2)c1c3ccnc(N[CH]4CC[CH](O)CC4)n3
CACTVS 3.370Cc1onc(c2ccccc2)c1c3ccnc(N[C@@H]4CC[C@@H](O)CC4)n3
Name:trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino}cyclohexanol
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).