SEQ2FUN

BioLiP

PDB CCD ID: J9P
Number of entries in BioLiP: 1
Chemical formula: C21 H36 O5
InChI: InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21+/m1/s1
InChIKey: CNWGPXZGIIOYDL-AGRNYGATSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCC[C@@](C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
CACTVS 3.385CCCC[C@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
ACDLabs 12.01CCCCC(C\C=C\C1C(C(CC1O)=O)CCCCCCC(O)=O)(C)O
OpenEye OEToolkits 2.0.6CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
CACTVS 3.385CCCC[C](C)(O)CC=C[CH]1[CH](O)CC(=O)[CH]1CCCCCCC(O)=O
Name:(11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
ZINC: ZINC000005514857
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).