BioLiP

PDB

BioLiP

PDB CCD ID:

R1A

Number of entries in BioLiP:

Chemical formula:

C12 H21 N2 O3 S2

InChI:

InChI=1S/C12H20N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9H,6-7,13H2,1-4H3/p+1/t9-/m0/s1

InChIKey:

VNNWVOADERIRQA-VIFPVBQESA-O

SMILES:

Software	SMILES
CACTVS 3.341	CC1(C)C=C(CSSC[CH](N)C(O)=O)C(C)(C)[N+]1=O
OpenEye OEToolkits 1.5.0	CC1(C=C(C([N+]1=O)(C)C)CSSCC(C(=O)O)N)C
OpenEye OEToolkits 1.5.0	CC1(C=C(C([N+]1=O)(C)C)CSSC[C@@H](C(=O)O)N)C
CACTVS 3.341	CC1(C)C=C(CSSC[C@H](N)C(O)=O)C(C)(C)[N+]1=O
ACDLabs 10.04	O=C(O)C(N)CSSCC1=CC([N+](=O)C1(C)C)(C)C

Name:

3-{[(2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE;
S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL]) CYSTEINE

ZINC:

ZINC000058633036

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).