BioLiP

PDB

BioLiP

PDB CCD ID:

HIQ

Number of entries in BioLiP:

Chemical formula:

C9 H15 N3 O5

InChI:

InChI=1S/C9H15N3O5/c10-7(8(15)16)1-6-2-12(5-11-6)9(17,3-13)4-14/h2,5,7,13-14,17H,1,3-4,10H2,(H,15,16)/t7-/m0/s1

InChIKey:

ZPTMCRRAIQUWQU-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c(ncn1C(CO)(CO)O)CC(C(=O)O)N
ACDLabs 10.04	O=C(O)C(N)Cc1ncn(c1)C(O)(CO)CO
OpenEye OEToolkits 1.5.0	c1c(ncn1C(CO)(CO)O)C[C@@H](C(=O)O)N
CACTVS 3.341	N[CH](Cc1cn(cn1)C(O)(CO)CO)C(O)=O
CACTVS 3.341	N[C@@H](Cc1cn(cn1)C(O)(CO)CO)C(O)=O

Name:

1-[1,2-DIHYDROXY-1-(HYDROXYMETHYL)ETHYL]-L-HISTIDINE

ZINC:

ZINC000058632754

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).