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- ChemComp-S7E: 4-[[4-[(4-azanyl-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: S7E
NameName: 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

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Chemical information

Composition
Formula: C26H32N12O5 / Number of atoms: 75 / Formula weight: 592.61 / Formal charge: 0
Others

6m5b

Type: non-polymer / PDB classification: HETAIN / Three letter code: S7E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6M5B
History
Create componentMar 18, 2020
Initial releaseJun 24, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cn1cc(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
OpenEye OEToolkits 2.0.7Cn1cc(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

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SMILES CANONICAL

CACTVS 3.385Cn1cc(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 2.0.7Cn1cc(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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03UZFBAFZKKPMVCV-AWEZNQCLSA-N

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PDB entries

Showing all 1 items

PDB-6m5b:
X-ray crystal structure of cyclic-PIP and DNA complex in a reverse binding orientation

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