BioLiP

PDB

BioLiP

PDB CCD ID:

FHF

Number of entries in BioLiP:

Chemical formula:

C19 H28 F N3 O4

InChI:

InChI=1S/C19H28FN3O4/c1-4-5-8-14(11-23(27)12-24)18(25)17(13(2)3)22-19(26)21-16-10-7-6-9-15(16)20/h6-7,9-10,12-14,17,27H,4-5,8,11H2,1-3H3,(H2,21,22,26)/t14-,17+/m1/s1

InChIKey:

OWFALUNDSZEADU-PBHICJAKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CCCCC(CN(C=O)O)C(=O)C(C(C)C)NC(=O)Nc1ccccc1F
ACDLabs 12.01	O=C(Nc1ccccc1F)NC(C(=O)C(CCCC)CN(O)C=O)C(C)C
CACTVS 3.370	CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccc1F)C(C)C
OpenEye OEToolkits 1.7.2	CCCC[C@H](CN(C=O)O)C(=O)[C@H](C(C)C)NC(=O)Nc1ccccc1F
CACTVS 3.370	CCCC[CH](CN(O)C=O)C(=O)[CH](NC(=O)Nc1ccccc1F)C(C)C

Name:

N-((2R,4S)-2-butyl-4-(3-(2-fluorophenyl)ureido)-5-methyl-3-oxohexyl)-N-hydroxyformamide

ChEMBL:

CHEMBL1643878

ZINC:

ZINC000043154485

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).