BioLiP

PDB

BioLiP

PDB CCD ID:

9M1

Number of entries in BioLiP:

Chemical formula:

C24 H24 F2 N2 O3

InChI:

InChI=1S/C24H24F2N2O3/c1-4-31-23(30)16-12-28(22(29)14-9-10-17(25)18(26)11-14)13-24(2,3)20-15-7-5-6-8-19(15)27-21(16)20/h5-11,16,27H,4,12-13H2,1-3H3/t16-/m0/s1

InChIKey:

CTKZFOFWQDITSZ-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOC(=O)[C@H]1CN(CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F
CACTVS 3.385	CCOC(=O)[CH]1CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4
ACDLabs 12.01	N3(CC(C(OCC)=O)c2c(c1c(cccc1)n2)C(C)(C3)C)C(c4ccc(c(F)c4)F)=O
CACTVS 3.385	CCOC(=O)[C@H]1CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4
OpenEye OEToolkits 2.0.6	CCOC(=O)C1CN(CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F

Name:

ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-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).