BioLiP

PDB

BioLiP

PDB CCD ID:

D9Y

Number of entries in BioLiP:

Chemical formula:

C18 H31 N3 O4

InChI:

InChI=1S/C18H31N3O4/c22-16-14(20-18(23)19-12-7-3-1-4-8-12)13-11-24-17(25-13)15(16)21-9-5-2-6-10-21/h12-17,22H,1-11H2,(H2,19,20,23)/t13-,14-,15-,16+,17-/m1/s1

InChIKey:

NLUHIVDPQQPQPD-OVYGPGRDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1CCC(CC1)NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCCCC4
CACTVS 3.385	O[CH]1[CH](NC(=O)NC2CCCCC2)[CH]3CO[CH](O3)[CH]1N4CCCCC4
ACDLabs 12.01	OC3C(NC(=O)NC1CCCCC1)C4COC(C3N2CCCCC2)O4
CACTVS 3.385	O[C@H]1[C@H](NC(=O)NC2CCCCC2)[C@H]3CO[C@H](O3)[C@@H]1N4CCCCC4
OpenEye OEToolkits 2.0.6	C1CCC(CC1)NC(=O)NC2C3COC(O3)C(C2O)N4CCCCC4

Name:

1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea

ZINC:

ZINC000012529628

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).