BioLiP

PDB

BioLiP

PDB CCD ID:

A1ABW

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O3

InChI:

InChI=1S/C16H20N2O3/c19-15-14-7-9-18(8-6-13(14)10-17-15)16(20)21-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,17,19)/t13-,14+/m1/s1

InChIKey:

YNKIXIFLPXUZOD-KGLIPLIRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1NC[CH]2CCN(CC[CH]12)C(=O)OCc3ccccc3
ACDLabs 12.01	O=C(OCc1ccccc1)N1CCC2CNC(=O)C2CC1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COC(=O)N2CC[C@@H]3CNC(=O)[C@H]3CC2
CACTVS 3.385	O=C1NC[C@H]2CCN(CC[C@H]12)C(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COC(=O)N2CCC3CNC(=O)C3CC2

Name:

benzyl (3aS,8aS)-1-oxooctahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate

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).