BioLiP

PDB

BioLiP

PDB CCD ID:

PSH

Number of entries in BioLiP:

Chemical formula:

C6 H10 N3 O4 P S

InChI:

InChI=1S/C6H10N3O4PS/c7-5(6(10)11)1-4-2-9(3-8-4)14(12,13)15/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,15)/t5-/m0/s1

InChIKey:

CGXKMFUQMXYWIF-YFKPBYRVSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(N)Cc1ncn(c1)P(=O)(S)O
CACTVS 3.341	N[C@@H](Cc1cn(cn1)[P@@](O)(S)=O)C(O)=O
OpenEye OEToolkits 1.5.0	c1c(ncn1P(=O)(O)S)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0	c1c(ncn1[P@@](=O)(O)S)C[C@@H](C(=O)O)N
CACTVS 3.341	N[CH](Cc1cn(cn1)[P](O)(S)=O)C(O)=O

Name:

1-thiophosphono-L-histidine

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).