SEQ2FUN

BioLiP

PDB CCD ID: A1L4O
Number of entries in BioLiP: 10
Chemical formula: C40 H56 O3
InChI: InChI=1S/C40H56O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-37-35(6)28-36(41)29-39(37,7)8/h11-27,36,38,41-43H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15-,26-24+,27-25-,30-16+,31-17+,32-20+,33-22+,34-23+/t36-,38+/m1/s1
InChIKey: JJPMVSRTRMLHST-CNFSYYPWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)\C=C\C=C(C)\C=C/C=C(C)/C=C\[C@H](O)C(C)(C)O
OpenEye OEToolkits 2.0.7CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)O)O)C)C
OpenEye OEToolkits 2.0.7CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C\C=C(/C)\C=C/[C@@H](C(C)(C)O)O)/C)/C
CACTVS 3.385CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=CC=C(C)C=C[CH](O)C(C)(C)O
Name:(3~{S},4~{Z},6~{E},8~{Z},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E})-2,6,10,14,19,23-hexamethyl-25-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaene-2,3-diol
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).