BioLiP

PDB

BioLiP

PDB CCD ID:

TZG

Number of entries in BioLiP:

Chemical formula:

C12 H13 Cl N2 O6

InChI:

InChI=1S/C12H13ClN2O6/c13-8-3-7(4-9(14)12(18)19)6(1-2-11(16)17)5-10(8)15(20)21/h3,5,9H,1-2,4,14H2,(H,16,17)(H,18,19)/t9-/m0/s1

InChIKey:

DRCLPFURMHGQPC-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[CH](Cc1cc(Cl)c(cc1CCC(O)=O)[N+]([O-])=O)C(O)=O
ACDLabs 12.01	O=[N+]([O-])c1cc(c(cc1Cl)CC(C(=O)O)N)CCC(=O)O
OpenEye OEToolkits 1.7.2	c1c(c(cc(c1[N+](=O)[O-])Cl)C[C@@H](C(=O)O)N)CCC(=O)O
CACTVS 3.370	N[C@@H](Cc1cc(Cl)c(cc1CCC(O)=O)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.7.2	c1c(c(cc(c1[N+](=O)[O-])Cl)CC(C(=O)O)N)CCC(=O)O

Name:

(S)-2-amino-3-(2-(2-carboxyethyl)-5-chloro-4-nitrophenyl)propionic acid

ChEMBL:

CHEMBL1835337

ZINC:

ZINC000072124890

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).