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- ChemComp-A4L: 9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-AMINO-2-{2-[(1... -

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Basic information

EntryDatabase: PDB chemical components / ID: A4L
NameName: 9-[(5-(acetylamino)-6-{[(1S,4R)-8-amino-4-[((2R)-6-amino-2-{2-[(1S)-5-amino-1-formylpentyl]hydrazino}hexanoyl)amino]-1-(4-aminobutyl)-2,3-dioxooctyl]amino}-6-oxohexyl)amino]-6-chloro-2-methoxyacridinium

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Chemical information

Composition
Formula: C46H73ClN11O7 / Number of atoms: 138 / Formula weight: 927.594 / Formal charge: 1
Others

1xcs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A4L / Model coordinates PDB-ID: 1XCS
History
Create componentOct 26, 2004
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=CC(NNC(C(=O)NC(C(=O)C(=O)C(NC(=O)C(NC(=O)C)CCCCNc2c1cc(OC)ccc1[nH+]c3c2ccc(Cl)c3)CCCCN)CCCCN)CCCCN)CCCCN
CACTVS 3.341COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[CH](NC(C)=O)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC(CCCCN)C=O)c2c1
OpenEye OEToolkits 1.5.0CC(=O)NC(CCCCNc1c2ccc(cc2[nH+]c3c1cc(cc3)OC)Cl)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC(CCCCN)C=O

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SMILES CANONICAL

CACTVS 3.341COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[C@@H](NC(C)=O)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC(CCCCN)C=O)c2c1
OpenEye OEToolkits 1.5.0CC(=O)N[C@H](CCCCNc1c2ccc(cc2[nH+]c3c1cc(cc3)OC)Cl)C(=O)N[C@H](CCCCN)C(=O)C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NN[C@@H](CCCCN)C=O

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InChI

InChI 1.03InChI=1S/C46H72ClN11O7/c1-30(60)53-39(16-7-12-26-52-42-34-20-18-31(47)27-41(34)54-36-21-19-33(65-2)28-35(36)42)45(63)55-37(14-4-9-23-49)43(61)44(62)38(15-5-10-24-50)56-46(64)40(17-6-11-25-51)58-57-32(29-59)13-3-8-22-48/h18-21,27-29,32,37-40,57-58H,3-17,22-26,48-51H2,1-2H3,(H,52,54)(H,53,60)(H,55,63)(H,56,64)/p+1/t32?,37?,38?,39-,40?/m1/s1

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InChIKey

InChI 1.03UBQMMWHASWFFFO-QDCRQMTFSA-O

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-acetyl-N-[8-amino-4-({6-amino-2-[2-(5-amino-1-formylpentyl)hydrazino]hexanoyl}amino)-1-(4-aminobutyl)-2,3-dioxooctyl]-N~6~-(6-chloro-2-methoxyacridinium-9-yl)-D-lysinamide
OpenEye OEToolkits 1.5.0(2R)-2-acetamido-6-[(6-chloro-2-methoxy-acridin-10-ium-9-yl)amino]-N-[(5R,8S)-1,12-diamino-8-[[(2S)-6-amino-2-[2-[(2S)-6-amino-1-oxo-hexan-2-yl]hydrazinyl]hexanoyl]amino]-6,7-dioxo-dodecan-5-yl]hexanamide

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PDB entries

Showing all 1 items

PDB-1xcs:
structure of oligonucleotide/drug complex

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