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- ChemComp-CYE: 45-(3-AMINOPROPYL)-5,11,22,28,34-PENTAMETHYL-3,9,15,20,26,32,38,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: CYE
NameName: 45-(3-aminopropyl)-5,11,22,28,34-pentamethyl-3,9,15,20,26,32,38,43-octaoxo-2,5,8,14,19,22,25,28,31,34,37,42,45,48-tetradecaaza-11-azoniaheptacyclo[42.2.1.1~4,7~.1~10,13~.1~21,24~.1~27,30~. ...Name: 45-(3-aminopropyl)-5,11,22,28,34-pentamethyl-3,9,15,20,26,32,38,43-octaoxo-2,5,8,14,19,22,25,28,31,34,37,42,45,48-tetradecaaza-11-azoniaheptacyclo[42.2.1.1~4,7~.1~10,13~.1~21,24~.1~27,30~.1~33,36~]dopentaconta-1(46),4(52),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-dodecaene

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Chemical information

Composition
Formula: C45H55N16O8 / Number of atoms: 124 / Formula weight: 948.021 / Formal charge: 1
Others

1pqq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CYE / Model coordinates PDB-ID: 1PQQ
History
Create componentJun 23, 2003
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C6Nc1cc(n(c1)C)C(=O)Nc2cc(n(c2)C)C(=O)NCCCC(=O)Nc3c[n+](c(c3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C(=O)NCCCC(=O)Nc7nc6n(c7)C)C
CACTVS 3.341Cn1cc2NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)C7=CC(=C[NH+]7C)NC(=O)CCCNC(=O)c1c2)cn6C)cn5CCCN)cn4C)cn3C
OpenEye OEToolkits 1.5.0Cn1cc2cc1C(=O)NCCCC(=O)NC3=C[NH+](C(=C3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C(=O)NCCCC(=O)Nc6cn(c(n6)C(=O)Nc7cc(n(c7)C)C(=O)N2)C)C

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SMILES CANONICAL

CACTVS 3.341Cn1cc2NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)C7=CC(=C[NH+]7C)NC(=O)CCCNC(=O)c1c2)cn6C)cn5CCCN)cn4C)cn3C
OpenEye OEToolkits 1.5.0Cn1cc2cc1C(=O)NCCCC(=O)NC3=C[NH+](C(=C3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C(=O)NCCCC(=O)Nc6cn(c(n6)C(=O)Nc7cc(n(c7)C)C(=O)N2)C)C

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InChI

InChI 1.03InChI=1S/C45H54N16O8/c1-56-21-27-16-31(56)40(64)47-12-6-9-37(62)49-26-15-32(57(2)20-26)42(66)51-28-17-33(58(3)22-28)44(68)52-30-19-35(61(24-30)14-8-11-46)41(65)48-13-7-10-38(63)54-36-25-60(5)39(55-36)45(69)53-29-18-34(43(67)50-27)59(4)23-29/h15-25H,6-14,46H2,1-5H3,(H,47,64)(H,48,65)(H,49,62)(H,50,67)(H,51,66)(H,52,68)(H,53,69)(H,54,63)/p+1

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InChIKey

InChI 1.03GJDFXZIHTKRSEM-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(11S)-45-(3-aminopropyl)-5,11,22,28,34-pentamethyl-3,9,15,20,26,32,38,43-octaoxo-2,5,8,14,19,22,25,28,31,34,37,42,45,48-tetradecaaza-11-azoniaheptacyclo[42.2.1.1~4,7~.1~10,13~.1~21,24~.1~27,30~.1~33,36~]dopentaconta-1(46),4(52),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-dodecaene

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PDB entries

Showing all 1 items

PDB-1pqq:
NMR Structure of a Cyclic Polyamide-DNA Complex

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