BioLiP

PDB

BioLiP

PDB CCD ID:

LW5

Number of entries in BioLiP:

Chemical formula:

C23 H27 F N2 O4

InChI:

InChI=1S/C23H27FN2O4/c1-14(16-6-4-3-5-7-16)30-21-13-17(12-20(24)22(21)25-15(2)27)23(29)26-18-8-10-19(28)11-9-18/h3-7,12-14,18-19,28H,8-11H2,1-2H3,(H,25,27)(H,26,29)/t14-,18-,19-/m0/s1

InChIKey:

FRBRZGLUFOZRGD-JVPBZIDWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](Oc1cc(cc(F)c1NC(C)=O)C(=O)N[CH]2CC[CH](O)CC2)c3ccccc3
CACTVS 3.385	C[C@H](Oc1cc(cc(F)c1NC(C)=O)C(=O)N[C@H]2CC[C@H](O)CC2)c3ccccc3
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccccc1)Oc2cc(cc(c2NC(=O)C)F)C(=O)NC3CCC(CC3)O
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)Oc2cc(cc(c2NC(=O)C)F)C(=O)NC3CCC(CC3)O

Name:

4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide

ChEMBL:

CHEMBL4636881

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).