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- ChemComp-MC: 1,2-CIS-1-HYDROXY-2,7-DIAMINO-MITOSENE -

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Basic information

EntryDatabase: PDB chemical components / ID: MC
NameName: 1,2-cis-1-hydroxy-2,7-diamino-mitosene
Synonyms: 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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Chemical information

Composition
Formula: C14H16N4O5 / Number of atoms: 39 / Formula weight: 320.301 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MC
History
Create componentDec 27, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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)C3O)COC(=O)N
CACTVS 3.341CC1=C(N)C(=O)c2c(COC(N)=O)c3[CH](O)[CH](N)Cn3c2C1=O
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2c(c3n(c2C1=O)CC(C3O)N)COC(=O)N)N

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SMILES CANONICAL

CACTVS 3.341CC1=C(N)C(=O)c2c(COC(N)=O)c3[C@@H](O)[C@@H](N)Cn3c2C1=O
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@@H]([C@@H]3O)N)COC(=O)N)N

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03XNHZZRIKMUCTHU-QTTZVWFDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(1S,2S)-2,7-diamino-1-hydroxy-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[(2S,3S)-2,6-diamino-3-hydroxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-benzo[b]pyrrolizin-4-yl]methyl carbamate

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PDB entries

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PDB-1kll:
Molecular basis of mitomycin C resictance in streptomyces: Crystal structures of the MRD protein with and without a drug derivative

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