BioLiP

PDB

BioLiP

PDB CCD ID:

YK3

Number of entries in BioLiP:

Chemical formula:

C25 H31 N5 O4 S2

InChI:

InChI=1S/C25H31N5O4S2/c1-8-36(32,33)29-18-11-9-17(10-12-18)22-21-14(2)15(3)35-24(21)30-16(4)27-28-23(30)19(26-22)13-20(31)34-25(5,6)7/h9-12,19,29H,8,13H2,1-7H3/t19-/m0/s1

InChIKey:

XORZMCOMRGZMHU-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)Nc1ccc(cc1)C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)OC(C)(C)C
CACTVS 3.385	CC[S](=O)(=O)Nc1ccc(cc1)C2=N[CH](CC(=O)OC(C)(C)C)c3nnc(C)n3c4sc(C)c(C)c24
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)Nc1ccc(cc1)C2=N[C@H](c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)OC(C)(C)C
CACTVS 3.385	CC[S](=O)(=O)Nc1ccc(cc1)C2=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C)n3c4sc(C)c(C)c24
ACDLabs 12.01	CCS(=O)(=O)Nc1ccc(cc1)C1=NC(CC(=O)OC(C)(C)C)c2nnc(C)n2c2sc(C)c(C)c21

Name:

tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate

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).