BioLiP

PDB

BioLiP

PDB CCD ID:

PBI

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O3

InChI:

InChI=1S/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2/t11-/m0/s1

InChIKey:

MONOYMGQJZJGBR-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.341	NCC1=N[C@@H](CC2C=CC(=O)C=C2)C(=O)N1CC=O
OpenEye OEToolkits 1.5.0	C1=CC(=O)C=CC1CC2C(=O)N(C(=N2)CN)CC=O
ACDLabs 10.04	O=C1C=CC(C=C1)CC2N=C(N(C2=O)CC=O)CN
CACTVS 3.341	NCC1=N[CH](CC2C=CC(=O)C=C2)C(=O)N1CC=O

Name:

[2-AMINOMETHYL-5-OXO-4-(4-OXO-CYCLOHEXA-2,5-DIENYLMETHYL)-4,5-DIHYDRO-IMIDAZOL-1-YL] -ACETALDEHYDE

DrugBank:

DB02275

ZINC:

ZINC000005975835

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).