BioLiP

PDB

BioLiP

PDB CCD ID:

A1ACK

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2 O2

InChI:

InChI=1S/C15H18N2O2/c18-14-13-7-9-17(8-6-12(13)10-16-14)15(19)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,18)/t12-,13+/m1/s1

InChIKey:

AAXSMHTZGVMTFZ-OLZOCXBDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1NC[CH]2CCN(CC[CH]12)C(=O)c3ccccc3
ACDLabs 12.01	O=C1NCC2CCN(CCC12)C(=O)c1ccccc1
CACTVS 3.385	O=C1NC[C@H]2CCN(CC[C@H]12)C(=O)c3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(=O)N2CCC3CNC(=O)C3CC2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(=O)N2CC[C@@H]3CNC(=O)[C@H]3CC2

Name:

(3aS,8aS)-6-benzoyloctahydropyrrolo[3,4-d]azepin-1(2H)-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).