BioLiP

PDB

BioLiP

PDB CCD ID:

6QX

Number of entries in BioLiP:

Chemical formula:

C17 H24 N4 S

InChI:

InChI=1S/C17H24N4S/c1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16/h10-12H,3-9H2,1-2H3,(H,18,19,20)/t11-,12-

InChIKey:

URDBLCLSFRUNRD-HAQNSBGRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CN(C)C1CCC(CC1)Nc2c3c4c(sc3ncn2)CCC4
CACTVS 3.385	CN(C)[CH]1CC[CH](CC1)Nc2ncnc3sc4CCCc4c23
CACTVS 3.385	CN(C)[C@H]1CC[C@@H](CC1)Nc2ncnc3sc4CCCc4c23

Name:

~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine

ChEMBL:

CHEMBL3361252

ZINC:

ZINC000147283026

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).