BioLiP

PDB

BioLiP

PDB CCD ID:

LXJ

Number of entries in BioLiP:

Chemical formula:

C15 H16 N2 O2

InChI:

InChI=1S/C15H16N2O2/c18-14-13-7-9-17(8-6-12(13)10-16-14)15(19)11-4-2-1-3-5-11/h1-6,8,12-13H,7,9-10H2,(H,16,18)/t12-,13+/m1/s1

InChIKey:

KCUQXPDGHOUBAD-OLZOCXBDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1NC[CH]2C=CN(CC[CH]12)C(=O)c3ccccc3
CACTVS 3.385	O=C1NC[C@H]2C=CN(CC[C@H]12)C(=O)c3ccccc3
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C(=O)N2CCC3C(CNC3=O)C=C2
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C(=O)N2CC[C@H]3[C@@H](CNC3=O)C=C2

Name:

(3~{a}~{S},8~{a}~{S})-6-(phenylcarbonyl)-2,3,3~{a},7,8,8~{a}-hexahydropyrrolo[3,4-d]azepin-1-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).