Chemical Components in the PDB

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VL1 : Summary

Code

VL1

One-letter code

X

Molecule name

Gedatolisib

Synonyms

N-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-N'-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-N'-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea
OpenEye OEToolkits 2.0.7 1-[4-[4-(dimethylamino)piperidin-1-yl]carbonylphenyl]-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea

Formula

C32 H41 N9 O4

Formal charge

0

Molecular weight

615.726 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(N1CCC(N(C)C)CC1)(c6ccc(NC(Nc2ccc(cc2)c4nc(N3CCOCC3)nc(n4)N5CCOCC5)=O)cc6)=O
SMILES CACTVS 3.385 CN(C)C1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6)cc2
SMILES OpenEye OEToolkits 2.0.7 CN(C)C1CCN(CC1)C(=O)c2ccc(cc2)NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6
Canonical SMILES CACTVS 3.385 CN(C)C1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)C1CCN(CC1)C(=O)c2ccc(cc2)NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6

IUPAC InChI

InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)

IUPAC InChI key

DWZAEMINVBZMHQ-UHFFFAOYSA-N
VL1

wwPDB Information

Atom count

86 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-26

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned