BioLiP

PDB

BioLiP

PDB CCD ID:

N5S

Number of entries in BioLiP:

Chemical formula:

C14 H16 F3 N3 O4

InChI:

InChI=1S/C14H16F3N3O4/c1-8-3-4-10(23-8)13(22,14(15,16)17)5-6-18-12(21)19-11-7-9(2)24-20-11/h3-4,7,22H,5-6H2,1-2H3,(H2,18,19,20,21)/t13-/m0/s1

InChIKey:

SFFCNDTYNHNJBV-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc(o1)[C@@](CCNC(=O)Nc2cc(on2)C)(C(F)(F)F)O
OpenEye OEToolkits 2.0.6	Cc1ccc(o1)C(CCNC(=O)Nc2cc(on2)C)(C(F)(F)F)O
CACTVS 3.385	Cc1onc(NC(=O)NCC[C](O)(c2oc(C)cc2)C(F)(F)F)c1
CACTVS 3.385	Cc1onc(NC(=O)NCC[C@](O)(c2oc(C)cc2)C(F)(F)F)c1
ACDLabs 12.01	N(C(NCCC(c1oc(C)cc1)(O)C(F)(F)F)=O)c2cc(C)on2

Name:

N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea

ZINC:

ZINC000042758304

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).