BioLiP

PDB

BioLiP

PDB CCD ID:

CR0

Number of entries in BioLiP:

Chemical formula:

C12 H21 N3 O5

InChI:

InChI=1S/C12H21N3O5/c1-6(2)4-8-11(19)15(5-9(17)18)12(20,14-8)10(13)7(3)16/h6-7,10,16,20H,4-5,13H2,1-3H3,(H,17,18)/t7-,10+,12-/m1/s1

InChIKey:

FVQZBMYUTGAMMN-INNHCVQGSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=CCN1C(=O)C(=NC1(O)C(N)C(O)C)CC(C)C
CACTVS 3.385	CC(C)CC1=N[C](O)([CH](N)[CH](C)O)N(CC(O)=O)C1=O
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H]([C@]1(N=C(C(=O)N1CC(=O)O)CC(C)C)O)N)O
OpenEye OEToolkits 2.0.7	CC(C)CC1=NC(N(C1=O)CC(=O)O)(C(C(C)O)N)O
CACTVS 3.385	CC(C)CC1=N[C@](O)([C@@H](N)[C@@H](C)O)N(CC(O)=O)C1=O

Name:

[2-(1-AMINO-2-HYDROXYPROPYL)-2-HYDROXY-4-ISOBUTYL-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALDEHYDE;
1-(2-ETHANONE)-2-HYDROXY-2-(1-AMINO-2-METHYL-2-ETHANOL)-4-(2-DIMETHYL)ETHANE-IMIDAZOLINE-5-ONE;
CHROMOPHORE (THR-LEU-GLY)

DrugBank:

DB02488

ZINC:

ZINC000012502163

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).