BioLiP

PDB

BioLiP

PDB CCD ID:

Y9J

Number of entries in BioLiP:

Chemical formula:

C23 H34 O5

InChI:

InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1

InChIKey:

PAJMKGZZBBTTOY-ZFORQUDYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCC(CCC1C2Cc3cccc(c3CC2CC1O)OCC(=O)O)O
CACTVS 3.385	CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@@H]2Cc3c(C[C@H]12)cccc3OCC(O)=O
OpenEye OEToolkits 2.0.7	CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(c3C[C@H]2C[C@H]1O)OCC(=O)O)O
CACTVS 3.385	CCCCC[CH](O)CC[CH]1[CH](O)C[CH]2Cc3c(C[CH]12)cccc3OCC(O)=O

Name:

Treprostinil;
2-[[(1~{R},2~{R},3~{a}~{S},9~{a}~{S})-2-oxidanyl-1-[(3~{S})-3-oxidanyloctyl]-2,3,3~{a},4,9,9~{a}-hexahydro-1~{H}-cyclopenta[g]naphthalen-5-yl]oxy]ethanoic acid

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).