BioLiP

PDB

BioLiP

PDB CCD ID:

A1EBS

Number of entries in BioLiP:

Chemical formula:

C11 H15 F2 N O3

InChI:

InChI=1S/C11H15F2NO3/c1-17-10(16)3-2-9(15)14-8-4-6-11(12,13)7-5-8/h2-3,8H,4-7H2,1H3,(H,14,15)/b3-2-

InChIKey:

SXVXXBDPAMYDMT-IHWYPQMZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)C=CC(=O)NC1CCC(CC1)(F)F
CACTVS 3.385	COC(=O)\C=C/C(=O)NC1CCC(F)(F)CC1
CACTVS 3.385	COC(=O)C=CC(=O)NC1CCC(F)(F)CC1
OpenEye OEToolkits 2.0.7	COC(=O)/C=C\C(=O)NC1CCC(CC1)(F)F

Name:

methyl (~{Z})-4-[[4,4-bis(fluoranyl)cyclohexyl]amino]-4-oxidanylidene-but-2-enoate

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).