Chemical Components in the PDB

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JYG : Summary

Code

JYG

One-letter code

X

Molecule name

3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
OpenEye OEToolkits 2.0.6 3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6~{R})-6-methyl-4-oxidanylidene-5,6-dihydro-1~{H}-pyrrolo[2,3-c]pyrrol-2-yl]quinazolin-4-one

Formula

C23 H25 N5 O2

Formal charge

0

Molecular weight

403.477 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1NC(c2c1nc(c2)c3c5c(ccc3)C(N(C(NC4(CC4)C)=N5)C6(CC6)C)=O)=O
SMILES CACTVS 3.385 C[CH]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C(=Nc34)NC5(C)CC5)C6(C)CC6
SMILES OpenEye OEToolkits 2.0.6 CC1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C5(CC5)C)NC6(CC6)C)C(=O)N1
Canonical SMILES CACTVS 3.385 C[C@H]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C(=Nc34)NC5(C)CC5)C6(C)CC6
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C5(CC5)C)NC6(CC6)C)C(=O)N1

IUPAC InChI

InChI=1S/C23H25N5O2/c1-12-17-15(19(29)24-12)11-16(25-17)13-5-4-6-14-18(13)26-21(27-22(2)7-8-22)28(20(14)30)23(3)9-10-23/h4-6,11-12,25H,7-10H2,1-3H3,(H,24,29)(H,26,27)/t12-/m1/s1

IUPAC InChI key

WPKXXVMGORDACP-GFCCVEGCSA-N
JYG

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-19

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned