BioLiP

PDB

BioLiP

PDB CCD ID:

F58

Number of entries in BioLiP:

Chemical formula:

C14 H24 N2 O7

InChI:

InChI=1S/C14H24N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h7-11,13,17-20H,1-6H2,(H2,15,16,21,22)/t8-,9-,10+,11-,13-/m1/s1

InChIKey:

CKZJXIPUYBZFJC-BZNQNGANSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C1CCC(CC1)C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O
OpenEye OEToolkits 1.7.6	C1CCC(CC1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.370	OC[CH]1O[CH](NC(=O)NC(=O)C2CCCCC2)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01	O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)C2CCCCC2
CACTVS 3.370	OC[C@H]1O[C@@H](NC(=O)NC(=O)C2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O

Name:

N-[(cyclohexylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine;
N-[(cyclohexylcarbonyl)carbamoyl]-beta-D-glucosylamine;
N-[(cyclohexylcarbonyl)carbamoyl]-D-glucosylamine;
N-[(cyclohexylcarbonyl)carbamoyl]-glucosylamine

ZINC:

ZINC000095920835

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).