Chemical Components in the PDB

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XIN : Summary

Code

XIN

One-letter code

X

Molecule name

methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate
OpenEye OEToolkits 1.5.0 methyl (3Z)-3-[[[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]amino]-phenyl-methylidene]-2-oxo-1H-indole-6-carboxylate

Formula

C31 H33 N5 O4

Formal charge

0

Molecular weight

539.625 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)c1cc2c(cc1)/C(C(=O)N2)=C(\c3ccccc3)Nc4ccc(cc4)N(C(=O)CN5CCN(C)CC5)C
SMILES CACTVS 3.341 COC(=O)c1ccc2c(NC(=O)C2=C(Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)CC4)c5ccccc5)c1
SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)NC(=C3c4ccc(cc4NC3=O)C(=O)OC)c5ccccc5
Canonical SMILES CACTVS 3.341 COC(=O)c1ccc\2c(NC(=O)C\2=C(Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)CC4)/c5ccccc5)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)N/C(=C\3/c4ccc(cc4NC3=O)C(=O)OC)/c5ccccc5

IUPAC InChI

InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-

IUPAC InChI key

XZXHXSATPCNXJR-ZIADKAODSA-N
XIN

wwPDB Information

Atom count

73 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-02-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned