SEQ2FUN

BioLiP

PDB CCD ID: VHW
Number of entries in BioLiP: 1
Chemical formula: C34 H50 O7
InChI: InChI=1S/C34H50O7/c1-6-34(32(39)40-5)16-14-25(31(34)38)19-21(2)26-12-13-27-23(9-7-15-33(26,27)4)10-11-24-20-28(36)30(29(37)22(24)3)41-18-8-17-35/h10-11,19,21,26-30,35-37H,3,6-9,12-18,20H2,1-2,4-5H3/b23-10+,24-11-,25-19+/t21-,26-,27+,28-,29-,30+,33-,34+/m1/s1
InChIKey: RRTPTPSZIBNWCN-ZZGOIYGKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC)C4(C(=O)\C(=C\C(C)C2CCC3C(=C\C=C1/C(=C)C(O)C(OCCCO)C(O)C1)\CCCC23C)CC4)CC
OpenEye OEToolkits 1.7.2CCC1(CCC(=CC(C)C2CCC3C2(CCCC3=CC=C4CC(C(C(C4=C)O)OCCCO)O)C)C1=O)C(=O)OC
CACTVS 3.370CC[C@@]1(CC\C(=C/[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)[C@H](OCCCO)[C@H](O)C4=C)C1=O)C(=O)OC
CACTVS 3.370CC[C]1(CCC(=C[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)[CH](OCCCO)[CH](O)C4=C)C1=O)C(=O)OC
OpenEye OEToolkits 1.7.2CCC1(CC/C(=C\[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H]([C@@H]([C@@H](C4=C)O)OCCCO)O)C)/C1=O)C(=O)OC
Name:
ZINC: ZINC000098209526
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).