BioLiP

PDB

BioLiP

PDB CCD ID:

P20

Number of entries in BioLiP:

Chemical formula:

C10 H12 Cl N3 O2 S

InChI:

InChI=1S/C10H12ClN3O2S/c11-8-2-1-5(14-10(12)13)3-6(8)7(4-17)9(15)16/h1-3,7,17H,4H2,(H,15,16)(H4,12,13,14)/t7-/m1/s1

InChIKey:

DDXTYELBFUMBFH-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c(cc1NC(=N)N)[C@@H](CS)C(=O)O)Cl
ACDLabs 10.04	Clc1ccc(cc1C(C(=O)O)CS)NC(=[N@H])N
OpenEye OEToolkits 1.5.0	c1cc(c(cc1NC(=N)N)C(CS)C(=O)O)Cl
CACTVS 3.341	NC(=N)Nc1ccc(Cl)c(c1)[CH](CS)C(O)=O
CACTVS 3.341	NC(=N)Nc1ccc(Cl)c(c1)[C@@H](CS)C(O)=O

Name:

2-(5-{[AMINO(IMINO)METHYL]AMINO}-2-CHLOROPHENYL)-3-SULFANYLPROPANOIC ACID

ZINC:

ZINC000016051730

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).