BioLiP

PDB

BioLiP

PDB CCD ID:

A1BCA

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O2

InChI:

InChI=1S/C13H15N3O2/c17-11-13(15-12(18)14-11)6-7-16(9-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17,18)/t13-/m0/s1

InChIKey:

RZHBDUGHJGKVFY-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1NC(=O)[C@@]2(CCN(Cc3ccccc3)C2)N1
ACDLabs 14.52	O=C1NC(=O)NC21CCN(C2)Cc1ccccc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN2CCC3(C2)C(=O)NC(=O)N3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN2CC[C@]3(C2)C(=O)NC(=O)N3
CACTVS 3.385	O=C1NC(=O)[C]2(CCN(Cc3ccccc3)C2)N1

Name:

(5S)-7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-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).