BioLiP

PDB

BioLiP

PDB CCD ID:

6F9

Number of entries in BioLiP:

Chemical formula:

C27 H35 N3 O5

InChI:

InChI=1S/C27H35N3O5/c1-5-25(31)30-9-10-35-26-20(16-30)11-18(19-12-22(33-3)15-23(13-19)34-4)14-24(26)27(32)28-21-7-6-8-29(2)17-21/h11-15,21H,5-10,16-17H2,1-4H3,(H,28,32)/t21-/m0/s1

InChIKey:

CUJLWYCUPPPASA-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CCC(=O)N1CCOc2c(cc(cc2C(=O)N[C@H]3CCCN(C3)C)c4cc(cc(c4)OC)OC)C1
CACTVS 3.385	CCC(=O)N1CCOc2c(C1)cc(cc2C(=O)N[C@H]3CCCN(C)C3)c4cc(OC)cc(OC)c4
OpenEye OEToolkits 2.0.4	CCC(=O)N1CCOc2c(cc(cc2C(=O)NC3CCCN(C3)C)c4cc(cc(c4)OC)OC)C1
CACTVS 3.385	CCC(=O)N1CCOc2c(C1)cc(cc2C(=O)N[CH]3CCCN(C)C3)c4cc(OC)cc(OC)c4
ACDLabs 12.01	O(c4cc(cc(c1cc3c(c(c1)C(NC2CN(C)CCC2)=O)OCCN(C3)C(=O)CC)c4)OC)C

Name:

7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

ChEMBL:

CHEMBL3927642

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).