Chemical Components in the PDB

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70X : Summary

Code

70X

One-letter code

X

Molecule name

N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide
OpenEye OEToolkits 1.9.2 3-[[(4S)-2-azanylidene-4-methyl-6-oxidanylidene-4-propan-2-yl-1,3-diazinan-1-yl]methyl]-N-(phenylmethyl)benzamide

Formula

C23 H28 N4 O2

Formal charge

0

Molecular weight

392.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccccc1)c2cc(ccc2)CN3C(=[N@H])NC(CC3=O)(C)C(C)C
SMILES CACTVS 3.385 CC(C)[C]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc3ccccc3)C(=N)N1
SMILES OpenEye OEToolkits 1.9.2 CC(C)C1(CC(=O)N(C(=N)N1)Cc2cccc(c2)C(=O)NCc3ccccc3)C
Canonical SMILES CACTVS 3.385 CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc3ccccc3)C(=N)N1
Canonical SMILES OpenEye OEToolkits 1.9.2 [H]/N=C\1/N[C@](CC(=O)N1Cc2cccc(c2)C(=O)NCc3ccccc3)(C)C(C)C

IUPAC InChI

InChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1

IUPAC InChI key

OFTSPVADFMQIGQ-QHCPKHFHSA-N
70X

wwPDB Information

Atom count

57 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-10

Last modified at

2015-02-13

Status

Released

Obsoleted

Not Assigned