BioLiP

PDB

BioLiP

PDB CCD ID:

N8T

Number of entries in BioLiP:

Chemical formula:

C34 H41 N3 S

InChI:

InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)

InChIKey:

COEYCPFFRLYNSC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCCSc4c6c(nc5c4CCCC5)cccc6
CACTVS 3.341	C(CCCCSc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCSc4c5ccccc5nc6c4CCCC6

Name:

N-[8-(1,2,3,4-TETRAHYDROACRIDIN-9-YLTHIO)OCTYL]-1,2,3,4-TETRAHYDROACRIDIN-9-AMINE;
N-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)-8-[(1,2,3,4-TETRAHYDROACRIDIN-9-YL)THIO]-O CTAN-1-AMINE

ChEMBL:

CHEMBL129108

ZINC:

ZINC000013492741

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).