BioLiP

PDB

BioLiP

PDB CCD ID:

W95

Number of entries in BioLiP:

Chemical formula:

C15 H24 O4

InChI:

InChI=1S/C15H24O4/c1-8(2)10-5-4-9(3)6-13(10)19-15(18)12-7-11(12)14(16)17/h8-13H,4-7H2,1-3H3,(H,16,17)/t9-,10+,11+,12+,13-/m1/s1

InChIKey:

ZJAOAVRRNBJCLX-QNWJLWSRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CCC(C(C1)OC(=O)C2CC2C(=O)O)C(C)C
ACDLabs 12.01	O=C(OC1CC(C)CCC1C(C)C)C1CC1C(=O)O
OpenEye OEToolkits 2.0.7	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]2C[C@@H]2C(=O)O)C(C)C
CACTVS 3.385	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]2C[C@@H]2C(O)=O
CACTVS 3.385	CC(C)[CH]1CC[CH](C)C[CH]1OC(=O)[CH]2C[CH]2C(O)=O

Name:

(1S,2S)-2-({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)cyclopropane-1-carboxylic acid

ZINC:

ZINC000095079889

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).