Chemical Components in the PDB

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YCF : Summary

Code

YCF

One-letter code

X

Molecule name

(2E)-N-hydroxy-2-[1-(4-{[(4-{(1E)-1-[2-(N'-hydroxycarbamimidoyl)hydrazinylidene]ethyl}phenyl)carbamoyl]amino}phenyl)ethylidene]hydrazinecarboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-N-hydroxy-2-(1-{4-[({4-[(1E)-N-(N'-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}carbamoyl)amino]phenyl}ethylidene)hydrazinecarboximidamide
OpenEye OEToolkits 1.7.0 1-[4-[(E)-N-[[(E)-N'-hydroxycarbamimidoyl]amino]-C-methyl-carbonimidoyl]phenyl]-3-[4-[(E)-N-[(N-hydroxycarbamimidoyl)amino]-C-methyl-carbonimidoyl]phenyl]urea

Formula

C19 H24 N10 O3

Formal charge

0

Molecular weight

440.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc(cc1)\C(=N\NC(=N\O)\N)C)Nc2ccc(\C(=N\NC(=[N@H])NO)C)cc2
SMILES CACTVS 3.370 CC(=NNC(N)=NO)c1ccc(NC(=O)Nc2ccc(cc2)C(C)=NNC(=N)NO)cc1
SMILES OpenEye OEToolkits 1.7.0 CC(=NNC(=NO)N)c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(=NNC(=N)NO)C
Canonical SMILES CACTVS 3.370 CC(=N/N/C(N)=N/O)\c1ccc(NC(=O)Nc2ccc(cc2)C(/C)=N/NC(=N)NO)cc1
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C(\N/N=C(\C)/c1ccc(cc1)NC(=O)Nc2ccc(cc2)/C(=N/N/C(=N/O)/N)/C)/NO

IUPAC InChI

InChI=1S/C19H24N10O3/c1-11(24-26-17(20)28-31)13-3-7-15(8-4-13)22-19(30)23-16-9-5-14(6-10-16)12(2)25-27-18(21)29-32/h3-10,31-32H,1-2H3,(H3,20,26,28)(H3,21,27,29)(H2,22,23,30)/b24-11+,25-12+

IUPAC InChI key

VVGIJVMXIRYKIO-DHSUVYDUSA-N
YCF

wwPDB Information

Atom count

56 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-14

Last modified at

2011-11-11

Status

Released

Obsoleted

Not Assigned