BioLiP

PDB

BioLiP

PDB CCD ID:

K1R

Number of entries in BioLiP:

Chemical formula:

C7 H15 N3 O5 S2

InChI:

InChI=1S/C7H15N3O5S2/c8-4(6(11)12)1-2-17(15)10-16-3-5(9)7(13)14/h4-5,10H,1-3,8-9H2,(H,11,12)(H,13,14)/t4-,5-,17+/m0/s1

InChIKey:

DHJNYCBDPASKIW-QJBRIOCBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH](CC[S](=O)NSC[CH](N)C(O)=O)C(O)=O
CACTVS 3.341	N[C@@H](CC[S@@](=O)NSC[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	C(C[S@@](=O)NSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0	C(CS(=O)NSCC(C(=O)O)N)C(C(=O)O)N
ACDLabs 10.04	O=S(NSCC(N)C(=O)O)CCC(C(=O)O)N

Name:

(2S)-2-AMINO-4-[({[(2R)-2-AMINO-2-CARBOXYETHYL]THIO}AMINO)SULFINYL]BUTANOIC ACID;
N-THIOSULFOXIMIDE

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).