BioLiP

PDB

BioLiP

PDB CCD ID:

XR8

Number of entries in BioLiP:

Chemical formula:

C28 H34 N4 O S

InChI:

InChI=1S/C28H34N4OS/c1-19-8-9-23(31-24-16-29-17-24)15-26(19)28(33)30-20(2)21-6-5-7-22(14-21)27-11-10-25(34-27)18-32-12-3-4-13-32/h5-11,14-15,20,24,29,31H,3-4,12-13,16-18H2,1-2H3,(H,30,33)/t20-/m1/s1

InChIKey:

ZTKSBNLNPMUGBL-HXUWFJFHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(NC(c1cc(ccc1C)NC2CNC2)=O)c5cc(c3sc(cc3)CN4CCCC4)ccc5
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)CN4CCCC4)NC5CNC5
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CN4CCCC4)NC5CNC5
CACTVS 3.385	C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN5CCCC5)cc4
CACTVS 3.385	C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN5CCCC5)cc4

Name:

5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide

ChEMBL:

CHEMBL5083635

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).