BioLiP

PDB

BioLiP

PDB CCD ID:

T3H

Number of entries in BioLiP:

Chemical formula:

C25 H30 N10 O

InChI:

InChI=1S/C25H30N10O/c1-26-25(27-2)30-17-7-9-18(10-8-17)35-12-4-5-21(35)24(36)28-14-16-6-11-19-20(13-16)32-23(31-19)22-15-29-33-34(22)3/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,28,36)(H,31,32)(H2,26,27,30)/t21-/m0/s1

InChIKey:

MXOKQNYTQUSCFY-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(Nc1ccc(cc1)N2CCC[CH]2C(=O)NCc3ccc4[nH]c(nc4c3)c5cnnn5C)=NC
OpenEye OEToolkits 2.0.7	CNC(=NC)Nc1ccc(cc1)N2CCCC2C(=O)NCc3ccc4c(c3)nc([nH]4)c5cnnn5C
OpenEye OEToolkits 2.0.7	CN/C(=N\C)/Nc1ccc(cc1)N2CCC[C@H]2C(=O)NCc3ccc4c(c3)nc([nH]4)c5cnnn5C
CACTVS 3.385	CNC(Nc1ccc(cc1)N2CCC[C@H]2C(=O)NCc3ccc4[nH]c(nc4c3)c5cnnn5C)=NC

Name:

(2~{S})-1-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]phenyl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide

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).