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- ChemComp-2MX: (2S,2'S)-5,5'-(nonane-1,9-diyldiimino)bis(2-{[(4-{[(2,4-diaminopt... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2MX
NameName: (2S,2'S)-5,5'-(nonane-1,9-diyldiimino)bis(2-{[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}-5-oxopentanoic acid) (non-preferred name)

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Chemical information

Composition
Formula: C49H62N18O8 / Number of atoms: 137 / Formula weight: 1031.132 / Formal charge: 0
Others

3och

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2MX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OCH
History
Create componentSep 2, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01O=C(O)C(NC(=O)c3ccc(N(Cc1nc2c(nc1)nc(nc2N)N)C)cc3)CCC(=O)NCCCCCCCCCNC(=O)CCC(C(=O)O)NC(=O)c4ccc(cc4)N(C)Cc5nc6c(nc5)nc(nc6N)N
CACTVS 3.370CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(=O)NCCCCCCCCCNC(=O)CC[CH](NC(=O)c4ccc(cc4)N(C)Cc5cnc6nc(N)nc(N)c6n5)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)NCCCCCCCCCNC(=O)CCC(C(=O)O)NC(=O)c4ccc(cc4)N(C)Cc5cnc6c(n5)c(nc(n6)N)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)NCCCCCCCCCNC(=O)CC[C@H](NC(=O)c4ccc(cc4)N(C)Cc5cnc6nc(N)nc(N)c6n5)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)NCCCCCCCCCNC(=O)CC[C@@H](C(=O)O)NC(=O)c4ccc(cc4)N(C)Cc5cnc6c(n5)c(nc(n6)N)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C49H62N18O8/c1-66(26-30-24-56-42-38(58-30)40(50)62-48(52)64-42)32-14-10-28(11-15-32)44(70)60-34(46(72)73)18-20-36(68)54-22-8-6-4-3-5-7-9-23-55-37(69)21-19-35(47(74)75)61-45(71)29-12-16-33(17-13-29)67(2)27-31-25-57-43-39(59-31)41(51)63-49(53)65-43/h10-17,24-25,34-35H,3-9,18-23,26-27H2,1-2H3,(H,54,68)(H,55,69)(H,60,70)(H,61,71)(H,72,73)(H,74,75)(H4,50,52,56,62,64)(H4,51,53,57,63,65)/t34-,35-/m0/s1

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InChIKey

InChI 1.03FRPAIDUZEKEEIT-PXLJZGITSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,2'S)-5,5'-(nonane-1,9-diyldiimino)bis{2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)amino]-5-oxopentanoic acid} (non-preferred name)
OpenEye OEToolkits 1.7.0(2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]-5-[9-[[(4S)-4-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]-5-hydroxy-5-oxo-pentanoyl]amino]nonylamino]-5-oxo-pentanoic acid

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PDB entries

Showing all 1 items

PDB-3och:
Chemically Self-assembled Antibody Nanorings (CSANs): Design and Characterization of an Anti-CD3 IgM Biomimetic

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