BioLiP

PDB

BioLiP

PDB CCD ID:

CNT

Number of entries in BioLiP:

Chemical formula:

C10 H12 Cl N O3

InChI:

InChI=1S/C10H12ClNO3/c1-12-8(10(14)15)5-6-2-3-9(13)7(11)4-6/h2-4,8,12-13H,5H2,1H3,(H,14,15)/t8-/m0/s1

InChIKey:

OSKAMZCUXJHCPJ-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CNC(Cc1ccc(c(c1)Cl)O)C(=O)O
CACTVS 3.341	CN[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O
OpenEye OEToolkits 1.5.0	CN[C@@H](Cc1ccc(c(c1)Cl)O)C(=O)O
ACDLabs 10.04	Clc1cc(ccc1O)CC(C(=O)O)NC
CACTVS 3.341	CN[CH](Cc1ccc(O)c(Cl)c1)C(O)=O

Name:

N-METHYL-META-CHLORO-TYROSINE;
N-METHYL-3-CHLORO-TYROSINE

ZINC:

ZINC000058638604

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).