BioLiP

PDB

BioLiP

PDB CCD ID:

A1AF8

Number of entries in BioLiP:

Chemical formula:

C19 H32 N2 O5

InChI:

InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)/t15-,16+/m0/s1

InChIKey:

ZIDQIOZJEJFMOH-JKSUJKDBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH](CCN1[CH](CCCCCCC(O)=O)C(=O)NC1=O)C2CCCCC2
OpenEye OEToolkits 2.0.7	C1CCC(CC1)[C@@H](CCN2[C@H](C(=O)NC2=O)CCCCCCC(=O)O)O
CACTVS 3.385	O[C@H](CCN1[C@@H](CCCCCCC(O)=O)C(=O)NC1=O)C2CCCCC2
ACDLabs 12.01	OC(CCN1C(=O)NC(=O)C1CCCCCCC(=O)O)C1CCCCC1
OpenEye OEToolkits 2.0.7	C1CCC(CC1)C(CCN2C(C(=O)NC2=O)CCCCCCC(=O)O)O

Name:

7-{(4S)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2,5-dioxoimidazolidin-4-yl}heptanoic 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).