BioLiP

PDB

BioLiP

PDB CCD ID:

6A1

Number of entries in BioLiP:

Chemical formula:

C19 H25 N4 O3

InChI:

InChI=1S/C19H24N4O3/c1-23(2,25)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(26-3)4-7-16(13)22(18)11-21-15/h4,7,10-11,14,20,25H,5-6,8-9H2,1-3H3/p+1/t14-/m0/s1

InChIKey:

VTPADFJSUDVABF-AWEZNQCLSA-O

SMILES:

Software	SMILES
CACTVS 3.370	COc1ccc2n3cnc4CC[CH](NCC[N+](C)(C)O)c(c(O)c2c1)c34
OpenEye OEToolkits 1.7.2	C[N+](C)(CCNC1CCc2c3c1c(c4cc(ccc4n3cn2)OC)O)O
CACTVS 3.370	COc1ccc2n3cnc4CC[C@H](NCC[N+](C)(C)O)c(c(O)c2c1)c34
ACDLabs 12.01	n2c4c3c(c(O)c1cc(OC)ccc1n3c2)C(NCC[N+](O)(C)C)CC4

Name:

hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imidazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium

ZINC:

ZINC000095920599

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).