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2MX : Summary
Code ![](/pdbe/static/images/help.png)
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2MX
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(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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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C49 H62 N18 O8
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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1031.132 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=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 |
SMILES
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CACTVS |
3.370 |
CN(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 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CN(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 |
Canonical SMILES
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CACTVS |
3.370 |
CN(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 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CN(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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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=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 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FRPAIDUZEKEEIT-PXLJZGITSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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137 (75 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2010-09-02
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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