SEQ2FUN

BioLiP

PDB CCD ID: PKS
Number of entries in BioLiP: 6
Chemical formula: C24 H35 N O3
InChI: InChI=1S/C24H35NO3/c1-8-18(4)24(27)19(5)14-17(3)11-9-10-16(2)12-13-21-20(6)22(26)15-23(25-21)28-7/h8-9,11-12,14-15,19,24,27H,10,13H2,1-7H3,(H,25,26)/b11-9+,16-12+,17-14+,18-8+/t19-,24+/m1/s1
InChIKey: RESCEXRHBPSAAM-HWMDAMIQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C(O)C(C)=[C@H]C)\C=C(\C=C\CC(=[C@H]Cc1nc(cc(O)c1C)OC)C)C
OpenEye OEToolkits 2.0.7C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/Cc1c(c(cc(n1)OC)O)C)/C)O
CACTVS 3.385COc1cc(O)c(C)c(CC=C(C)CC=CC(C)=C[CH](C)[CH](O)C(C)=CC)n1
CACTVS 3.385COc1cc(O)c(C)c(C/C=C(C)/C/C=C/C(C)=C/[C@@H](C)[C@@H](O)/C(C)=C/C)n1
OpenEye OEToolkits 2.0.7CC=C(C)C(C(C)C=C(C)C=CCC(=CCc1c(c(cc(n1)OC)O)C)C)O
Name:2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-6-methoxy-3-methylpyridin-4-ol
ZINC: ZINC000014655970
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).