BioLiP

PDB

BioLiP

PDB CCD ID:

BJF

Number of entries in BioLiP:

Chemical formula:

C14 H25 N3 O3

InChI:

InChI=1S/C14H25N3O3/c1-8(2)5-10(15)13-16-11(6-9(3)4)14(20)17(13)7-12(18)19/h8-10,20H,5-7,15H2,1-4H3,(H,18,19)/t10-/m0/s1

InChIKey:

ZLWZOWAVQYOHMA-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C[C@H](N)c1nc(CC(C)C)c(O)n1CC(O)=O
OpenEye OEToolkits 2.0.6	CC(C)Cc1c(n(c(n1)C(CC(C)C)N)CC(=O)O)O
OpenEye OEToolkits 2.0.6	CC(C)Cc1c(n(c(n1)[C@H](CC(C)C)N)CC(=O)O)O
CACTVS 3.385	CC(C)C[CH](N)c1nc(CC(C)C)c(O)n1CC(O)=O
ACDLabs 12.01	Oc1c(CC(C)C)nc(C(N)CC(C)C)n1CC(O)=O

Name:

{2-[(1S)-1-amino-3-methylbutyl]-5-hydroxy-4-(2-methylpropyl)-1H-imidazol-1-yl}acetic acid;
CHROMOPHORE (LEU-LEU-GLY)

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).