BioLiP

PDB

BioLiP

PDB CCD ID:

TNB

Number of entries in BioLiP:

Chemical formula:

C9 H8 N4 O8 S

InChI:

InChI=1S/C9H8N4O8S/c10-5(9(14)15)3-22-8-6(12(18)19)1-4(11(16)17)2-7(8)13(20)21/h1-2,5H,3,10H2,(H,14,15)/t5-/m0/s1

InChIKey:

HZVLUUGPGJKXHN-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c(cc(c(c1[N+](=O)[O-])SCC(C(=O)O)N)[N+](=O)[O-])[N+](=O)[O-]
OpenEye OEToolkits 1.5.0	c1c(cc(c(c1[N+](=O)[O-])SC[C@@H](C(=O)O)N)[N+](=O)[O-])[N+](=O)[O-]
CACTVS 3.341	N[CH](CSc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(O)=O
CACTVS 3.341	N[C@@H](CSc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(O)=O
ACDLabs 10.04	[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1SCC(C(=O)O)N)[N+]([O-])=O

Name:

S-(2,3,6-TRINITROPHENYL)CYSTEINE

ZINC:

ZINC000058638409

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).