Chemical Components in the PDB

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MOC : Summary

Code

MOC

One-letter code

X

Molecule name

CARBAMIC ACID 2,6-DIAMINO-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 [(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

Formula

C14 H16 N4 O4

Formal charge

0

Molecular weight

304.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2c(C(=O)C(N)=C1C)c(c3n2CC(N)C3)COC(=O)N
SMILES CACTVS 3.341 CC1=C(N)C(=O)c2c(COC(N)=O)c3C[CH](N)Cn3c2C1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)c2c(c3n(c2C1=O)CC(C3)N)COC(=O)N)N
Canonical SMILES CACTVS 3.341 CC1=C(N)C(=O)c2c(COC(N)=O)c3C[C@@H](N)Cn3c2C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@@H](C3)N)COC(=O)N)N

IUPAC InChI

InChI=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

IUPAC InChI key

SMCLMIIQNWUTHU-ZCFIWIBFSA-N
MOC

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned