BioLiP

PDB

BioLiP

PDB CCD ID:

Y3H

Number of entries in BioLiP:

Chemical formula:

C16 H22 O5

InChI:

InChI=1S/C16H22O5/c1-6-9-20-14(19)16(5)8-7-12(17)11(10-16)13(18)21-15(2,3)4/h1,11H,7-10H2,2-5H3/t11-,16-/m0/s1

InChIKey:

VWWMPCGCVQSEOW-ZBEGNZNMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@]1(CCC(=O)[C@H](C1)C(=O)OC(C)(C)C)C(=O)OCC#C
OpenEye OEToolkits 2.0.7	CC1(CCC(=O)C(C1)C(=O)OC(C)(C)C)C(=O)OCC#C
CACTVS 3.385	CC(C)(C)OC(=O)[CH]1C[C](C)(CCC1=O)C(=O)OCC#C
CACTVS 3.385	CC(C)(C)OC(=O)[C@H]1C[C@](C)(CCC1=O)C(=O)OCC#C

Name:

~{O}3-~{tert}-butyl ~{O}1-prop-2-ynyl (1~{S},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate

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).