BioLiP

PDB

BioLiP

PDB CCD ID:

AVJ

Number of entries in BioLiP:

Chemical formula:

C9 H16 N3 O2

InChI:

InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1

InChIKey:

GPPYTCRVKHULJH-QMMMGPOBSA-O

SMILES:

Software	SMILES
CACTVS 3.385	C[N+](C)(C)[CH](Cc1[nH]cnc1)C(O)=O
ACDLabs 12.01	O=C(O)C(Cc1cncn1)[N+](C)(C)C
CACTVS 3.385	C[N+](C)(C)[C@@H](Cc1[nH]cnc1)C(O)=O
OpenEye OEToolkits 1.7.6	C[N+](C)(C)C(Cc1cnc[nH]1)C(=O)O
OpenEye OEToolkits 1.7.6	C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)O

Name:

N,N,N-trimethyl-histidine;
Hercynine

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).