BioLiP

PDB

BioLiP

PDB CCD ID:

1U5

Number of entries in BioLiP:

Chemical formula:

C10 H14 O4

InChI:

InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)/t9-,10+/m1/s1

InChIKey:

KPWKPGFLZGMMFX-ZJUUUORDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C12OC(=O)C(CC1)(C2(C)C)C
OpenEye OEToolkits 1.7.6	CC1(C2(CCC1(OC2=O)C(=O)O)C)C
CACTVS 3.370	CC1(C)[C@]2(C)CC[C@]1(OC2=O)C(O)=O
OpenEye OEToolkits 1.7.6	C[C@]12CC[C@](C1(C)C)(OC2=O)C(=O)O
CACTVS 3.370	CC1(C)[C]2(C)CC[C]1(OC2=O)C(O)=O

Name:

(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid

ZINC:

ZINC000000120615

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).