BioLiP

PDB

BioLiP

PDB CCD ID:

TYP

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O3

InChI:

InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1

InChIKey:

LSGOTAXPWMCUCK-RYUDHWBXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1CC2C(=O)N3CCCC3C(=O)N2)O
CACTVS 3.341	Oc1ccc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)cc1
OpenEye OEToolkits 1.5.0	c1cc(ccc1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2)O
ACDLabs 10.04	O=C1N3C(C(=O)NC1Cc2ccc(O)cc2)CCC3
CACTVS 3.341	Oc1ccc(C[CH]2NC(=O)[CH]3CCCN3C2=O)cc1

Name:

CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR;
(3S,8AR)-3-(4-HYDROXYBENZYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE

ChEMBL:

CHEMBL359788

DrugBank:

DB04520

ZINC:

ZINC000001629943

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).