BioLiP

PDB

BioLiP

PDB CCD ID:

2AW

Number of entries in BioLiP:

Chemical formula:

C14 H23 N O9 S

InChI:

InChI=1S/C14H23NO9S/c1-14(25(22)23,12(13(20)21)15-7-4-8-16)9-24-11(19)6-3-2-5-10(17)18/h8,12,15H,2-7,9H2,1H3,(H,17,18)(H,20,21)(H,22,23)/t12-,14-/m0/s1

InChIKey:

XJDMDWLRMVEPAR-JSGCOSHPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(COC(=O)CCCCC(=O)O)(C(C(=O)O)NCCC=O)S(=O)O
ACDLabs 12.01	O=C(OCC(S(=O)O)(C(C(=O)O)NCCC=O)C)CCCCC(=O)O
CACTVS 3.385	C[C](COC(=O)CCCCC(O)=O)([CH](NCCC=O)C(O)=O)[S](O)=O
OpenEye OEToolkits 1.7.6	C[C@](COC(=O)CCCCC(=O)O)([C@H](C(=O)O)NCCC=O)S(=O)O
CACTVS 3.385	C[C@](COC(=O)CCCCC(O)=O)([C@@H](NCCC=O)C(O)=O)[S](O)=O

Name:

6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid

ZINC:

ZINC000098208119

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).