Chemical Components in the PDB

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NSC : Summary

Code

NSC

One-letter code

X

Molecule name

N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-bis(4-amino-2-methylquinolin-6-yl)urea
OpenEye OEToolkits 1.7.6 1,3-bis(4-azanyl-2-methyl-quinolin-6-yl)urea

Formula

C21 H20 N6 O

Formal charge

0

Molecular weight

372.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c1c(N)cc(C)nc1ccc2NC(=O)Nc4cc3c(N)cc(C)nc3cc4
SMILES CACTVS 3.385 Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c2cc(ccc2n1)NC(=O)Nc3ccc4c(c3)c(cc(n4)C)N)N
Canonical SMILES CACTVS 3.385 Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c2cc(ccc2n1)NC(=O)Nc3ccc4c(c3)c(cc(n4)C)N)N

IUPAC InChI

InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)

IUPAC InChI key

HOUSDILKOJMENG-UHFFFAOYSA-N
NSC

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-10

Last modified at

2016-01-22

Status

Released

Obsoleted

Not Assigned