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HCW : Summary

Code

HCW

One-letter code

X

Molecule name

1,3-BIS{4-[(1E)-N-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)ETHANEHYDRAZONOYL]PHENYL}UREA

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-bis{4-[(1E)-N-(4,5-dihydro-1H-imidazol-2-yl)ethanehydrazonoyl]phenyl}urea
OpenEye OEToolkits 1.7.0 1,3-bis[4-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methyl-carbonimidoyl]phenyl]urea

Formula

C23 H28 N10 O

Formal charge

0

Molecular weight

460.535 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc2ccc(\C(=N\NC1=NCCN1)C)cc2)Nc4ccc(/C(=N/NC3=NCCN3)C)cc4
SMILES CACTVS 3.370 CC(=NNC1=NCCN1)c2ccc(NC(=O)Nc3ccc(cc3)C(C)=NNC4=NCCN4)cc2
SMILES OpenEye OEToolkits 1.7.0 CC(=NNC1=NCCN1)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC4=NCCN4)C
Canonical SMILES CACTVS 3.370 CC(=N\NC1=NCCN1)/c2ccc(NC(=O)Nc3ccc(cc3)\C(C)=N\NC4=NCCN4)cc2
Canonical SMILES OpenEye OEToolkits 1.7.0 C/C(=N\NC1=NCCN1)/c2ccc(cc2)NC(=O)Nc3ccc(cc3)/C(=N/NC4=NCCN4)/C

IUPAC InChI

InChI=1S/C23H28N10O/c1-15(30-32-21-24-11-12-25-21)17-3-7-19(8-4-17)28-23(34)29-20-9-5-18(6-10-20)16(2)31-33-22-26-13-14-27-22/h3-10H,11-14H2,1-2H3,(H2,24,25,32)(H2,26,27,33)(H2,28,29,34)/b30-15+,31-16+

IUPAC InChI key

IGZOGYCMSGAQFP-KUGLDEIXSA-N
HCW

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-16

Last modified at

2011-11-11

Status

Released

Obsoleted

Not Assigned