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- ChemComp-1P1: (22R,51R)-22,51-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1P1
NameName: (22R,51R)-22,51-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,60,61,64,6
Synonyms: Cyclic Polyamide

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Chemical information

Composition
Formula: C52H60N24O10 / Number of atoms: 146 / Formula weight: 1181.188 / Formal charge: 0
Others

3i5l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1P1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I5L
History
Create componentJul 10, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 11.02O=C8Nc1nc(n(c1)C)C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCCC(N)C(=O)Nc4nc(n(c4)C)C(=O)Nc5nc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)NCCC(N)C(=O)Nc9nc8n(c9)C
CACTVS 3.352Cn1cc2NC(=O)c3cc(NC(=O)c4nc(NC(=O)c5nc(NC(=O)[CH](N)CCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)c9nc(NC(=O)[CH](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C
OpenEye OEToolkits 1.7.0Cn1cc2cc1C(=O)NCCC(C(=O)Nc3cn(c(n3)C(=O)Nc4cn(c(n4)C(=O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)NCCC(C(=O)Nc7cn(c(n7)C(=O)Nc8cn(c(n8)C(=O)Nc9cc(n(c9)C)C(=O)N2)C)C)N)C)C)N

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SMILES CANONICAL

CACTVS 3.352Cn1cc2NC(=O)c3cc(NC(=O)c4nc(NC(=O)c5nc(NC(=O)[C@H](N)CCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)c9nc(NC(=O)[C@H](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C
OpenEye OEToolkits 1.7.0Cn1cc2cc1C(=O)NCC[C@H](C(=O)Nc3cn(c(n3)C(=O)Nc4cn(c(n4)C(=O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)NCC[C@H](C(=O)Nc7cn(c(n7)C(=O)Nc8cn(c(n8)C(=O)Nc9cc(n(c9)C)C(=O)N2)C)C)N)C)C)N

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InChI

InChI 1.03InChI=1S/C52H60N24O10/c1-69-17-25-13-31(69)45(79)55-11-9-29(53)43(77)65-35-21-75(7)41(61-35)51(85)68-38-24-74(6)40(64-38)50(84)60-28-16-34(72(4)20-28)48(82)58-26-14-32(70(2)18-26)46(80)56-12-10-30(54)44(78)66-36-22-76(8)42(62-36)52(86)67-37-23-73(5)39(63-37)49(83)59-27-15-33(47(81)57-25)71(3)19-27/h13-24,29-30H,9-12,53-54H2,1-8H3,(H,55,79)(H,56,80)(H,57,81)(H,58,82)(H,59,83)(H,60,84)(H,65,77)(H,66,78)(H,67,86)(H,68,85)/t29-,30-/m1/s1

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InChIKey

InChI 1.03STJWWABWCFNOIH-LOYHVIPDSA-N

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PDB entries

Showing all 1 items

PDB-3i5l:
Allosteric Modulation of DNA by Small Molecules

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