BioLiP

PDB

BioLiP

PDB CCD ID:

V9K

Number of entries in BioLiP:

Chemical formula:

C21 H26 N2 O4

InChI:

InChI=1S/C21H26N2O4/c1-13(14-6-4-3-5-7-14)19-17(12-18(27-19)21(26)22-2)20(25)23-15-8-10-16(24)11-9-15/h3-7,12-13,15-16,24H,8-11H2,1-2H3,(H,22,26)(H,23,25)/t13-,15-,16-/m0/s1

InChIKey:

BRAMSTZRKUJRKS-BPUTZDHNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1oc([C@@H](C)c2ccccc2)c(c1)C(=O)N[C@H]3CC[C@H](O)CC3
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)c2c(cc(o2)C(=O)NC)C(=O)NC3CCC(CC3)O
CACTVS 3.385	CNC(=O)c1oc([CH](C)c2ccccc2)c(c1)C(=O)N[CH]3CC[CH](O)CC3
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccccc1)c2c(cc(o2)C(=O)NC)C(=O)NC3CCC(CC3)O

Name:

2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide;
N4-hydroxycyclohexyl-N2-methyl-5-phenylethyl-furan-2,4-dicarboxamide

ChEMBL:

CHEMBL4865767

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).