BioLiP

PDB

BioLiP

PDB CCD ID:

A2E

Number of entries in BioLiP:

Chemical formula:

C32 H44 N4 O

InChI:

InChI=1S/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m0/s1

InChIKey:

ROTFGKJJMRTWBD-MHZLTWQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCCCN[C@H]4CCCC5=C4C=CC(=O)N5
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCCCNC4CCCC5=C4C=CC(=O)N5
CACTVS 3.341	O=C1NC2=C(C=C1)[CH](CCC2)NCCCCCCCCCCNc3c4CCCCc4nc5ccccc35
ACDLabs 10.04	O=C1C=CC2=C(N1)CCCC2NCCCCCCCCCCNc3c5ccccc5nc4c3CCCC4
CACTVS 3.341	O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCNc3c4CCCCc4nc5ccccc35

Name:

(5S)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE;
(S)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODECANE;
(S)-TACRINE(10)-HUPYRIDONE

DrugBank:

DB04615

ZINC:

ZINC000012504438

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).