BioLiP

PDB

BioLiP

PDB CCD ID:

A1A3A

Number of entries in BioLiP:

Chemical formula:

C36 H40 N12 O6

InChI:

InChI=1S/C36H40N12O6/c1-7-47-25(13-19(3)43-47)33(51)41-35-39-23-15-21(31(37)49)17-27(53-5)29(23)45(35)11-9-10-12-46-30-24(16-22(32(38)50)18-28(30)54-6)40-36(46)42-34(52)26-14-20(4)44-48(26)8-2/h9-10,13-18H,7-8,11-12H2,1-6H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)/b10-9+

InChIKey:

YEJJHVBGRSTCLL-MDZDMXLPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2CC=CCn4c(NC(=O)c5cc(C)nn5CC)nc6cc(cc(OC)c46)C(N)=O)C(N)=O
CACTVS 3.385	CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2C\C=C\Cn4c(NC(=O)c5cc(C)nn5CC)nc6cc(cc(OC)c46)C(N)=O)C(N)=O
OpenEye OEToolkits 2.0.7	CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c(cc(cc5OC)C(=O)N)nc4NC(=O)c6cc(nn6CC)C)OC)C(=O)N
OpenEye OEToolkits 2.0.7	CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CCn4c5c(cc(cc5OC)C(=O)N)nc4NC(=O)c6cc(nn6CC)C)OC)C(=O)N
ACDLabs 14.52	Cc1cc(C(=O)Nc2nc3cc(cc(OC)c3n2C\C=C\Cn2c3c(OC)cc(cc3nc2NC(=O)c2cc(C)nn2CC)C(N)=O)C(N)=O)n(CC)n1

Name:

1,1'-[(2E)-but-2-ene-1,4-diyl]bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazole-5-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).