BioLiP

PDB

BioLiP

PDB CCD ID:

QTT

Number of entries in BioLiP:

Chemical formula:

C23 H32 N4 O2

InChI:

InChI=1S/C23H32N4O2/c1-17-8-6-10-19(24-17)14-26(3)21-12-4-5-13-22(21)27(16-23(28)29)15-20-11-7-9-18(2)25-20/h6-11,21-22H,4-5,12-16H2,1-3H3,(H,28,29)/t21-,22-/m0/s1

InChIKey:

SKWHQCFCFFYXHR-VXKWHMMOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccc(n1)CN(C)C2CCCCC2N(Cc3cccc(n3)C)CC(=O)O
CACTVS 3.385	CN(Cc1cccc(C)n1)[C@H]2CCCC[C@@H]2N(CC(O)=O)Cc3cccc(C)n3
OpenEye OEToolkits 2.0.7	Cc1cccc(n1)CN(C)[C@H]2CCCC[C@@H]2N(Cc3cccc(n3)C)CC(=O)O
CACTVS 3.385	CN(Cc1cccc(C)n1)[CH]2CCCC[CH]2N(CC(O)=O)Cc3cccc(C)n3

Name:

2-[[(1~{S},2~{S})-2-[methyl-[(6-methylpyridin-2-yl)methyl]amino]cyclohexyl]-[(6-methylpyridin-2-yl)methyl]amino]ethanoic acid

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).