BioLiP

PDB

BioLiP

PDB CCD ID:

9CP

Number of entries in BioLiP:

Chemical formula:

C8 H13 N3 O6 S

InChI:

InChI=1S/C8H13N3O6S/c1-5-2-7(8(9)13)11(4-12)3-6(5)10-17-18(14,15)16/h2,4,6-7,10H,3H2,1H3,(H2,9,13)(H,14,15,16)/t6-,7-/m0/s1

InChIKey:

XVMABMMPQCPJKI-BQBZGAKWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1=C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N
CACTVS 3.385	CC1=C[C@H](N(C[C@@H]1NO[S](O)(=O)=O)C=O)C(N)=O
ACDLabs 12.01	C1(C=C(C)C(CN1C=O)NOS(O)(=O)=O)C(=O)N
OpenEye OEToolkits 2.0.6	CC1=CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)N
CACTVS 3.385	CC1=C[CH](N(C[CH]1NO[S](O)(=O)=O)C=O)C(N)=O

Name:

(2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide

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).