BioLiP

PDB

BioLiP

PDB CCD ID:

H30

Number of entries in BioLiP:

Chemical formula:

C19 H25 N3 O

InChI:

InChI=1S/C19H25N3O/c1-22-9-3-5-13(6-10-22)14-11-16-15(12-17(14)23-2)19(7-4-8-19)18(20)21-16/h6,11-12H,3-5,7-10H2,1-2H3,(H2,20,21)

InChIKey:

VMVRYCYPSDCNEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCCC(=CC1)c2cc3c(cc2OC)C4(CCC4)C(=N3)N
CACTVS 3.385	COc1cc2c(cc1C3=CCN(C)CCC3)N=C(N)C24CCC4

Name:

5'-methoxy-6'-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)spiro[cyclobutane-1,3'-indole]-2'-amine

ChEMBL:

CHEMBL5266889

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).