Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

XZG : Summary

Code

XZG

One-letter code

X

Molecule name

(5R)-1-ethyl-5-(4-methylphenyl)-7-({1-[(4-nitrophenyl)methyl]piperidin-4-yl}methyl)-5,7,8,9-tetrahydro-1H-pyrrolo[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-1-ethyl-5-(4-methylphenyl)-7-({1-[(4-nitrophenyl)methyl]piperidin-4-yl}methyl)-5,7,8,9-tetrahydro-1H-pyrrolo[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
OpenEye OEToolkits 2.0.7 (8~{R})-13-ethyl-8-(4-methylphenyl)-5-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,5,11,13-tetrazatricyclo[7.4.0.0^{3,7}]trideca-1(9),3(7)-diene-6,10,12-trione

Formula

C31 H34 N6 O5

Formal charge

0

Molecular weight

570.639 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CN(CCC1CN5CC4=C(C(c2ccc(cc2)C)C3=C(N(CC)C(NC3=O)=O)N4)C5=O)Cc6ccc([N+](=O)[O-])cc6
SMILES CACTVS 3.385 CCN1C(=O)NC(=O)C2=C1NC3=C([CH]2c4ccc(C)cc4)C(=O)N(CC5CCN(CC5)Cc6ccc(cc6)[N+]([O-])=O)C3
SMILES OpenEye OEToolkits 2.0.7 CCN1C2=C(C(C3=C(N2)CN(C3=O)CC4CCN(CC4)Cc5ccc(cc5)[N+](=O)[O-])c6ccc(cc6)C)C(=O)NC1=O
Canonical SMILES CACTVS 3.385 CCN1C(=O)NC(=O)C2=C1NC3=C([C@H]2c4ccc(C)cc4)C(=O)N(CC5CCN(CC5)Cc6ccc(cc6)[N+]([O-])=O)C3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN1C2=C([C@@H](C3=C(N2)CN(C3=O)CC4CCN(CC4)Cc5ccc(cc5)[N+](=O)[O-])c6ccc(cc6)C)C(=O)NC1=O

IUPAC InChI

InChI=1S/C31H34N6O5/c1-3-36-28-27(29(38)33-31(36)40)25(22-8-4-19(2)5-9-22)26-24(32-28)18-35(30(26)39)17-21-12-14-34(15-13-21)16-20-6-10-23(11-7-20)37(41)42/h4-11,21,25,32H,3,12-18H2,1-2H3,(H,33,38,40)/t25-/m1/s1

IUPAC InChI key

NSZRAHFWJGEQDI-RUZDIDTESA-N
XZG

wwPDB Information

Atom count

76 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-22

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned