BioLiP

PDB

BioLiP

PDB CCD ID:

602

Number of entries in BioLiP:

Chemical formula:

C11 H19 N5 O7 S

InChI:

InChI=1S/C11H19N5O7S/c17-6-16-5-8(15-23-24(20,21)22)1-2-9(16)11(19)14-13-10(18)7-3-12-4-7/h6-9,12,15H,1-5H2,(H,13,18)(H,14,19)(H,20,21,22)/t8-,9+/m1/s1

InChIKey:

HAUQKJYOKXFFAB-BDAKNGLRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NNC(=O)C2CNC2
OpenEye OEToolkits 2.0.4	C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NNC(=O)C2CNC2
CACTVS 3.385	O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NNC(=O)C2CNC2
OpenEye OEToolkits 2.0.4	C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NNC(=O)C2CNC2

Name:

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

ZINC:

ZINC000263620494

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).