SEQ2FUN

BioLiP

PDB CCD ID: GZ9
Number of entries in BioLiP: 1
Chemical formula: C30 H41 N3 O5
InChI: InChI=1S/C30H41N3O5/c1-17-21-13-10-16-37-23(21)15-14-22(17)25-19(3)31-27(33-29(36)32-20-11-8-7-9-12-20)18(2)24(25)26(28(34)35)38-30(4,5)6/h14-15,20,26H,7-13,16H2,1-6H3,(H,34,35)(H2,31,32,33,36)/t26-/m0/s1
InChIKey: ATDWVFXTYCESIG-SANMLTNESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nc(NC(=O)NC2CCCCC2)c(C)c([C@H](OC(C)(C)C)C(O)=O)c1c3ccc4OCCCc4c3C
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1CCCO2)c3c(nc(c(c3C(C(=O)O)OC(C)(C)C)C)NC(=O)NC4CCCCC4)C
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1CCCO2)c3c(nc(c(c3[C@@H](C(=O)O)OC(C)(C)C)C)NC(=O)NC4CCCCC4)C
CACTVS 3.385Cc1nc(NC(=O)NC2CCCCC2)c(C)c([CH](OC(C)(C)C)C(O)=O)c1c3ccc4OCCCc4c3C
Name:(2S)-2-[2-(cyclohexylcarbamoylamino)-3,6-dimethyl-5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
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).