BioLiP

PDB

BioLiP

PDB CCD ID:

S7E

Number of entries in BioLiP:

Chemical formula:

C26 H32 N12 O5

InChI:

InChI=1S/C26H32N12O5/c1-35-9-15(28)7-17(35)23(40)30-16-8-18(36(2)10-16)24(41)33-19-11-38(4)22(32-19)26(43)34-20-12-37(3)21(31-20)25(42)29-6-5-14(27)13-39/h7-14H,5-6,27-28H2,1-4H3,(H,29,42)(H,30,40)(H,33,41)(H,34,43)/t14-/m0/s1

InChIKey:

UZFBAFZKKPMVCV-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(n3)C(=O)Nc4cn(c(n4)C(=O)NCC[C@@H](C=O)N)C)C)N
CACTVS 3.385	Cn1cc(N)cc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(n3)C(=O)Nc4cn(C)c(n4)C(=O)NCC[C@H](N)C=O
OpenEye OEToolkits 2.0.7	Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(n3)C(=O)Nc4cn(c(n4)C(=O)NCCC(C=O)N)C)C)N
CACTVS 3.385	Cn1cc(N)cc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(n3)C(=O)Nc4cn(C)c(n4)C(=O)NCC[CH](N)C=O

Name:

4-[[4-[(4-azanyl-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-~{N}-[2-[[(3~{S})-3-azanyl-4-oxidanylidene-butyl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-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).