BioLiP

PDB

BioLiP

PDB CCD ID:

M9F

Number of entries in BioLiP:

Chemical formula:

C14 H25 N3 O6 S2

InChI:

InChI=1S/C14H25N3O6S2/c1-7(25-2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t7-,8-,9-,11+/m0/s1

InChIKey:

STWWPNPLTMLLPP-FTYOSLGDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N)SC
CACTVS 3.352	CS[CH](C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.6.1	CC(C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N)SC
CACTVS 3.352	CS[C@@H](C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O

Name:

(2S)-2-AMINO-6-[[(2R)-1-[[(2S)-1-HYDROXY-3-METHYLSULFANYL-1-OXO-BUTAN-2-YL]AMINO]-1-OXO-3-SULFANYL-PROPAN-2-YL]AMINO]-6-OXO-HEXANOIC ACID

ZINC:

ZINC000098209162

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).