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BioLiP

PDB CCD ID: YSS
Number of entries in BioLiP: 1
Chemical formula: C21 H34 O5
InChI: InChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-18,22,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,21-/m1/s1
InChIKey: CTXLUMAOXBULOZ-BKVRKCTKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCC[C@](C)(/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O
ACDLabs 12.01OC1CC(=O)C(/C=C/C(C)(O)CCCCC)C1C\C=C/CCCC(=O)O
CACTVS 3.385CCCCC[C](C)(O)C=C[CH]1[CH](CC=CCCCC(O)=O)[CH](O)CC1=O
OpenEye OEToolkits 2.0.7CCCCCC(C)(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O
CACTVS 3.385CCCCC[C@@](C)(O)/C=C/[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O
Name:15R-methyl-prostaglandin D2;
(5Z,13E,15R,16E)-9alpha,15-dihydroxy-15-methyl-11-oxo-12alpha-prosta-5,13,16-trien-1-oic acid
ZINC: ZINC000027639433
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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