Chemical Components in the PDB

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G7X : Summary

Code

G7X

One-letter code

X

Molecule name

ISPINESIB MESILATE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
OpenEye OEToolkits 1.9.2 N-(3-azanylpropyl)-N-[(1R)-1-[7-chloranyl-4-oxidanylidene-3-(phenylmethyl)quinazolin-2-yl]-2-methyl-propyl]-4-methyl-benzamide

Formula

C30 H33 Cl N4 O2

Formal charge

0

Molecular weight

517.062 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc(cc1)C)N(CCCN)C(C3=Nc2c(ccc(Cl)c2)C(=O)N3Cc4ccccc4)C(C)C
SMILES CACTVS 3.385 CC(C)[CH](N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4
SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(cc1)C(=O)N(CCCN)C(C2=Nc3cc(ccc3C(=O)N2Cc4ccccc4)Cl)C(C)C
Canonical SMILES CACTVS 3.385 CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(cc1)C(=O)N(CCCN)[C@@H](C2=Nc3cc(ccc3C(=O)N2Cc4ccccc4)Cl)C(C)C

IUPAC InChI

InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1

IUPAC InChI key

QJZRFPJCWMNVAV-HHHXNRCGSA-N
G7X

wwPDB Information

Atom count

70 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-29

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned