BioLiP

PDB

BioLiP

PDB CCD ID:

5VR

Number of entries in BioLiP:

Chemical formula:

C9 H16 N4 O7 S

InChI:

InChI=1S/C9H16N4O7S/c1-6(15)10-11-9(16)8-3-2-7(4-13(8)5-14)12-20-21(17,18)19/h5,7-8,12H,2-4H2,1H3,(H,10,15)(H,11,16)(H,17,18,19)/t7-,8+/m1/s1

InChIKey:

XVXACCGCTLPGSZ-SFYZADRCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)NNC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O
OpenEye OEToolkits 2.0.4	CC(=O)NNC(=O)[C@@H]1CC[C@H](CN1C=O)NOS(=O)(=O)O
OpenEye OEToolkits 2.0.4	CC(=O)NNC(=O)C1CCC(CN1C=O)NOS(=O)(=O)O
CACTVS 3.385	CC(=O)NNC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O

Name:

[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate

ZINC:

ZINC000263621240

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).