BioLiP

PDB

BioLiP

PDB CCD ID:

1Y2

Number of entries in BioLiP:

Chemical formula:

C8 H13 F2 N O2

InChI:

InChI=1S/C8H13F2NO2/c9-8(10)3-1-5(2-4-8)6(11)7(12)13/h5-6H,1-4,11H2,(H,12,13)/t6-/m0/s1

InChIKey:

HOACGGSRPGHQFC-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](C1CCC(F)(F)CC1)C(O)=O
ACDLabs 12.01	FC1(F)CCC(C(C(=O)O)N)CC1
OpenEye OEToolkits 1.7.6	C1CC(CCC1[C@@H](C(=O)O)N)(F)F
OpenEye OEToolkits 1.7.6	C1CC(CCC1C(C(=O)O)N)(F)F
CACTVS 3.385	N[CH](C1CCC(F)(F)CC1)C(O)=O

Name:

(2S)-amino(4,4-difluorocyclohexyl)ethanoic acid

ZINC:

ZINC000039928053

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).