BioLiP

PDB

BioLiP

PDB CCD ID:

6OI

Number of entries in BioLiP:

Chemical formula:

C7 H16 N2 O7 S

InChI:

InChI=1S/C7H16N2O7S/c8-4(7(11)12)1-2-6(10)5(9)3-16-17(13,14)15/h4-6,10H,1-3,8-9H2,(H,11,12)(H,13,14,15)/t4-,5-,6-/m0/s1

InChIKey:

BPMKRAHMRLMOPA-ZLUOBGJFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](CO[S](O)(=O)=O)[C@@H](O)CC[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.7	C(C[C@@H](C(=O)O)N)[C@@H]([C@H](COS(=O)(=O)O)N)O
CACTVS 3.385	N[CH](CO[S](O)(=O)=O)[CH](O)CC[CH](N)C(O)=O
OpenEye OEToolkits 2.0.7	C(CC(C(=O)O)N)C(C(COS(=O)(=O)O)N)O

Name:

(2S,5S,6S)-2,6-bis(azanyl)-5-oxidanyl-7-sulfooxy-heptanoic acid

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).