SEQ2FUN

BioLiP

PDB CCD ID: A1D5A
Number of entries in BioLiP: 2
Chemical formula: C22 H29 Cl O6
InChI: InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
InChIKey: VJGGHXVGBSZVMZ-QIZQQNKQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@@H](COc1cccc(Cl)c1)\C=C\[C@H]2[C@H](O)C[C@H](O)[C@@H]2C\C=C/CCCC(O)=O
CACTVS 3.385O[CH](COc1cccc(Cl)c1)C=C[CH]2[CH](O)C[CH](O)[CH]2CC=CCCCC(O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)OCC(C=CC2C(CC(C2CC=CCCCC(=O)O)O)O)O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)OC[C@@H](/C=C/[C@H]2[C@@H](C[C@@H]([C@@H]2C/C=C\CCCC(=O)O)O)O)O
Name:Cloprostenol
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).