Chemical Components in the PDB

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MC : Summary

Code

MC

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
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

Formula

C14 H16 N4 O5

Formal charge

0

Molecular weight

320.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2c(C(=O)C(N)=C1C)c(c3n2CC(N)C3O)COC(=O)N
SMILES CACTVS 3.341 CC1=C(N)C(=O)c2c(COC(N)=O)c3[CH](O)[CH](N)Cn3c2C1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)c2c(c3n(c2C1=O)CC(C3O)N)COC(=O)N)N
Canonical SMILES CACTVS 3.341 CC1=C(N)C(=O)c2c(COC(N)=O)c3[C@@H](O)[C@@H](N)Cn3c2C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@@H]([C@@H]3O)N)COC(=O)N)N

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
MC

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-12-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned