BioLiP

PDB

BioLiP

PDB CCD ID:

MQ4

Number of entries in BioLiP:

Chemical formula:

C9 H10 F3 N O3

InChI:

InChI=1S/C9H10F3NO3/c10-9(11,12)6(3-14)5-1-4(8(15)16)2-7(5)13/h3-4,6H,1-2,13H2,(H,15,16)/t4-,6+/m0/s1

InChIKey:

FRXHJQNUUVTCON-UJURSFKZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=C(C[CH](C1)C(O)=O)[CH](C=O)C(F)(F)F
CACTVS 3.385	NC1=C(C[C@@H](C1)C(O)=O)[C@@H](C=O)C(F)(F)F
ACDLabs 12.01	C(C(C=O)C=1CC(CC=1N)C(=O)O)(F)(F)F
OpenEye OEToolkits 2.0.7	C1[C@@H](CC(=C1[C@@H](C=O)C(F)(F)F)N)C(=O)O
OpenEye OEToolkits 2.0.7	C1C(CC(=C1C(C=O)C(F)(F)F)N)C(=O)O

Name:

(1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid

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).