BioLiP

PDB

BioLiP

PDB CCD ID:

ACC

Number of entries in BioLiP:

Chemical formula:

C13 H24 N3 O6 S2

InChI:

InChI=1S/C13H23N3O6S2/c1-24-6-9(13(21)22)16-11(18)8(5-23)15-10(17)4-2-3-7(14)12(19)20/h7-9,23H,2-6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p+1/t7-,8-,9+/m0/s1

InChIKey:

FTCBRKCNMSXWJP-XHNCKOQMSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(NC(=O)C(NC(=O)CCCC(C(=O)O)[NH3+])CS)CSC
OpenEye OEToolkits 1.5.0	CSCC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)[NH3+]
CACTVS 3.341	CSC[CH](NC(=O)[CH](CS)NC(=O)CCC[CH]([NH3+])C(O)=O)C(O)=O
CACTVS 3.341	CSC[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	CSC[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)[NH3+]

Name:

N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-METHYLCYSTEINE

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).