BioLiP

PDB

BioLiP

PDB CCD ID:

MOL

Number of entries in BioLiP:

Chemical formula:

C15 H19 N3 O2

InChI:

InChI=1/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/t13-,15+/m0/s1

InChIKey:

JVDDTUQPPBUQDD-DZGCQCFKBL

SMILES:

Software	SMILES
CACTVS 3.341	N[C@]1(CCN2CC[C@@H](C=O)N2C1=O)Cc3ccccc3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC2(CCN3CCC(N3C2=O)C=O)N
ACDLabs 10.04	O=CC2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C=O)N
CACTVS 3.341	N[C]1(CCN2CC[CH](C=O)N2C1=O)Cc3ccccc3

Name:

3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE

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).