BioLiP

PDB

BioLiP

PDB CCD ID:

NI7

Number of entries in BioLiP:

Chemical formula:

C20 H21 N3 O4

InChI:

InChI=1S/C20H21N3O4/c24-15-5-1-3-13(7-15)11-22-17-9-21-10-18(17)23(20(27)19(22)26)12-14-4-2-6-16(25)8-14/h1-8,17-18,21,24-25H,9-12H2/t17-,18-/m0/s1

InChIKey:

APIFWVNKKSBMAV-ROUUACIJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)O)CN2[C@H]3CNC[C@@H]3N(C(=O)C2=O)Cc4cccc(c4)O
CACTVS 3.370	Oc1cccc(CN2[CH]3CNC[CH]3N(Cc4cccc(O)c4)C(=O)C2=O)c1
ACDLabs 12.01	O=C1C(=O)N(C3CNCC3N1Cc2cccc(O)c2)Cc4cccc(O)c4
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)O)CN2C3CNCC3N(C(=O)C2=O)Cc4cccc(c4)O
CACTVS 3.370	Oc1cccc(CN2[C@H]3CNC[C@@H]3N(Cc4cccc(O)c4)C(=O)C2=O)c1

Name:

(4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione

ZINC:

ZINC000095920721

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).