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MC : Summary
Code
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MC
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One-letter code
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X
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Molecule name
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1,2-CIS-1-HYDROXY-2,7-DIAMINO-MITOSENE
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Synonyms
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CARBAMIC ACID 2,6-DIAMINO-1-HYDROXY-5-METHYL-4,7-DIOXO-2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER
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Systematic names
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Formula
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C14 H16 N4 O5
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Formal charge
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0
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Molecular weight
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320.301 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1c2c(C(=O)C(N)=C1C)c(c3n2CC(N)C3O)COC(=O)N |
SMILES
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CACTVS |
3.341 |
CC1=C(N)C(=O)c2c(COC(N)=O)c3[CH](O)[CH](N)Cn3c2C1=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C(C(=O)c2c(c3n(c2C1=O)CC(C3O)N)COC(=O)N)N |
Canonical SMILES
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CACTVS |
3.341 |
CC1=C(N)C(=O)c2c(COC(N)=O)c3[C@@H](O)[C@@H](N)Cn3c2C1=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@@H]([C@@H]3O)N)COC(=O)N)N |
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IUPAC InChI | InChI=1S/C14H16N4O5/c1-4-8(16)13(21)7-5(3-23-14(17)22)9-12(20)6(15)2-18(9)10(7)11(4)19/h6,12,20H,2-3,15-16H2,1H3,(H2,17,22)/t6-,12-/m0/s1 |
IUPAC InChI key | XNHZZRIKMUCTHU-QTTZVWFDSA-N |
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wwPDB Information |
Atom count
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39 (23 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2001-12-27
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Last modified at
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2021-03-13
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Status
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Released
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Obsoleted
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Not Assigned
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