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- ChemComp-MOC: CARBAMIC ACID 2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4,7-TETRAHYDRO-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: MOC
NameName: carbamic acid 2,6-diamino-5-methyl-4,7-dioxo-2,3,4,7-tetrahydro-1H-3A-aza-cyclopenta[A]inden-8-ylmethyl ester

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Chemical information

Composition
Formula: C14H16N4O4 / Number of atoms: 38 / Formula weight: 304.301 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MOC
History
Create componentJul 8, 1999
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=C1c2c(C(=O)C(N)=C1C)c(c3n2CC(N)C3)COC(=O)N
CACTVS 3.341CC1=C(N)C(=O)c2c(COC(N)=O)c3C[CH](N)Cn3c2C1=O
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2c(c3n(c2C1=O)CC(C3)N)COC(=O)N)N

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SMILES CANONICAL

CACTVS 3.341CC1=C(N)C(=O)c2c(COC(N)=O)c3C[C@@H](N)Cn3c2C1=O
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@@H](C3)N)COC(=O)N)N

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InChI

InChI 1.03InChI=1S/C14H16N4O4/c1-5-10(16)13(20)9-7(4-22-14(17)21)8-2-6(15)3-18(8)11(9)12(5)19/h6H,2-4,15-16H2,1H3,(H2,17,21)/t6-/m1/s1

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InChIKey

InChI 1.03SMCLMIIQNWUTHU-ZCFIWIBFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(2R)-2,7-diamino-6-methyl-5,8-dioxo-2,3,5,8-tetrahydro-1H-pyrrolo[1,2-a]indol-9-yl]methyl carbamate
OpenEye OEToolkits 1.5.0[(2R)-2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate

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PDB entries

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PDB-199d:
Solution structure of the monoalkylated mitomycin c-DNA complex

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