Chemical Components in the PDB

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4VG : Summary

Code

4VG

One-letter code

X

Molecule name

2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
OpenEye OEToolkits 1.9.2 2-[(1S)-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

Formula

C25 H28 Cl N5 O3

Formal charge

0

Molecular weight

481.975 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c15n(CCCN(C1=O)C(CO)c2cc(ccc2)Cl)cc(c4nc(NC3CCOCC3)ncc4)c5
SMILES CACTVS 3.385 OC[CH](N1CCCn2cc(cc2C1=O)c3ccnc(NC4CCOCC4)n3)c5cccc(Cl)c5
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)Cl)C(CO)N2CCCn3cc(cc3C2=O)c4ccnc(n4)NC5CCOCC5
Canonical SMILES CACTVS 3.385 OC[C@@H](N1CCCn2cc(cc2C1=O)c3ccnc(NC4CCOCC4)n3)c5cccc(Cl)c5
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)Cl)[C@@H](CO)N2CCCn3cc(cc3C2=O)c4ccnc(n4)NC5CCOCC5

IUPAC InChI

InChI=1S/C25H28ClN5O3/c26-19-4-1-3-17(13-19)23(16-32)31-10-2-9-30-15-18(14-22(30)24(31)33)21-5-8-27-25(29-21)28-20-6-11-34-12-7-20/h1,3-5,8,13-15,20,23,32H,2,6-7,9-12,16H2,(H,27,28,29)/t23-/m1/s1

IUPAC InChI key

KQDDJNKQTVYZHY-HSZRJFAPSA-N
4VG

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-05

Last modified at

2015-09-04

Status

Released

Obsoleted

Not Assigned