BioLiP

PDB

BioLiP

PDB CCD ID:

3ZI

Number of entries in BioLiP:

Chemical formula:

C16 H16 F N3 O2

InChI:

InChI=1S/C16H16FN3O2/c17-11-4-1-3-10-9(8-18-14(10)11)7-12-16(22)20-6-2-5-13(20)15(21)19-12/h1,3-4,8,12-13,18H,2,5-7H2,(H,19,21)/t12-,13-/m0/s1

InChIKey:

CVJZENQADBGPGL-STQMWFEESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(c[nH]c2c(c1)F)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3
CACTVS 3.385	Fc1cccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c[nH]c12
CACTVS 3.385	Fc1cccc2c(C[CH]3NC(=O)[CH]4CCCN4C3=O)c[nH]c12
OpenEye OEToolkits 2.0.7	c1cc2c(c[nH]c2c(c1)F)CC3C(=O)N4CCCC4C(=O)N3

Name:

(3~{S},8~{a}~{S})-3-[(7-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

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).