BioLiP

PDB

BioLiP

PDB CCD ID:

A1I9G

Number of entries in BioLiP:

Chemical formula:

C7 H11 N3 O2

InChI:

InChI=1S/C7H11N3O2/c1-4(6(8)7(11)12)5-2-9-3-10-5/h2-4,6H,8H2,1H3,(H,9,10)(H,11,12)/t4-,6-/m0/s1

InChIKey:

BBRKPOSUKSXFJU-NJGYIYPDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](c1cnc[nH]1)[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.7	CC(c1cnc[nH]1)C(C(=O)O)N
CACTVS 3.385	C[CH]([CH](N)C(O)=O)c1[nH]cnc1
CACTVS 3.385	C[C@H]([C@H](N)C(O)=O)c1[nH]cnc1

Name:

3(S)-methyl-histidine;
(2~{S},3~{R})-2-azanyl-3-(1~{H}-imidazol-5-yl)butanoic acid

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).