Chemical Components in the PDB

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HMD : Summary

Code

HMD

One-letter code

X

Molecule name

4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRAHYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE

Synonyms

HYMENIALDISINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3aR,4S)-4-(2-amino-4-oxo-4H-imidazol-5-yl)-2-bromo-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(3aH)-one
OpenEye OEToolkits 1.5.0 4-(2-amino-5-oxo-imidazol-4-yl)-2-bromo-4,5,6,7-tetrahydro-3aH-pyrrolo[2,3-c]azepin-8-one

Formula

C11 H10 Br N5 O2

Formal charge

0

Molecular weight

324.133 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(N=C1C3CCNC(=O)C2=NC(Br)=CC23)N
SMILES CACTVS 3.341 NC1=NC(=O)C(=N1)[CH]2CCNC(=O)C3=NC(=C[CH]23)Br
SMILES OpenEye OEToolkits 1.5.0 C1CNC(=O)C2=NC(=CC2C1C3=NC(=NC3=O)N)Br
Canonical SMILES CACTVS 3.341 NC1=NC(=O)C(=N1)[C@H]2CCNC(=O)C3=NC(=C[C@@H]23)Br
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CNC(=O)C2=NC(=CC2C1C3=NC(=NC3=O)N)Br

IUPAC InChI

InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)/t4-,5-/m0/s1

IUPAC InChI key

QPCBNXNDVYOBIP-WHFBIAKZSA-N
HMD

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-12-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned