BioLiP

PDB

BioLiP

PDB CCD ID:

CHQ

Number of entries in BioLiP:

Chemical formula:

C11 H14 N4 O2

InChI:

InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1

InChIKey:

NAKUGCPAQTUSBE-IUCAKERBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O=C1N[CH](Cc2[nH]cnc2)C(=O)N3CCC[CH]13
OpenEye OEToolkits 1.5.0	c1c([nH]cn1)C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2
CACTVS 3.341	O=C1N[C@@H](Cc2[nH]cnc2)C(=O)N3CCC[C@@H]13
ACDLabs 10.04	O=C1N3CCCC3C(=O)NC1Cc2cncn2
OpenEye OEToolkits 1.5.0	c1c([nH]cn1)CC2C(=O)N3CCCC3C(=O)N2

Name:

CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR;
(3S,8AR)-3-(1H-IMIDAZOL-5-YLMETHYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE

ChEMBL:

CHEMBL188225

DrugBank:

DB02414

ZINC:

ZINC000004899569

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).