BioLiP

PDB

BioLiP

PDB CCD ID:

3X9

Number of entries in BioLiP:

Chemical formula:

C12 H22 N2 O3 S2

InChI:

InChI=1S/C12H22N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9,17H,6-7,13H2,1-4H3,(H,15,16)/t9-/m0/s1

InChIKey:

YOCSTFQBYVJGAS-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1(C=C(C(N1O)(C)C)CSSC[C@@H](C(=O)O)N)C
CACTVS 3.385	CC1(C)C=C(CSSC[CH](N)C(O)=O)C(C)(C)N1O
CACTVS 3.385	CC1(C)C=C(CSSC[C@H](N)C(O)=O)C(C)(C)N1O
ACDLabs 12.01	O=C(O)C(N)CSSCC1=CC(N(O)C1(C)C)(C)C
OpenEye OEToolkits 1.7.6	CC1(C=C(C(N1O)(C)C)CSSCC(C(=O)O)N)C

Name:

3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine;
CYS with MTSL

ZINC:

ZINC000263621293

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).