BioLiP

PDB

BioLiP

PDB CCD ID:

BDX

Number of entries in BioLiP:

Chemical formula:

C19 H33 N3 O

InChI:

InChI=1S/C19H33N3O/c1-22-17(23)19(21-18(22)20,14-16-10-6-3-7-11-16)13-12-15-8-4-2-5-9-15/h15-16H,2-14H2,1H3,(H2,20,21)/t19-/m1/s1

InChIKey:

SVQNYPQKWMFQJJ-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCCC3
OpenEye OEToolkits 1.7.0	[H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)CC3CCCCC3
CACTVS 3.352	CN1C(=N)N[C](CCC2CCCCC2)(CC3CCCCC3)C1=O
CACTVS 3.352	CN1C(=N)N[C@](CCC2CCCCC2)(CC3CCCCC3)C1=O

Name:

(2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one

ChEMBL:

CHEMBL583178

ZINC:

ZINC000034417080

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).