Chemical Components in the PDB

pdbe.org/chem
spacer

7KC : Summary

Code

7KC

One-letter code

X

Molecule name

PF-3758309

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide

Formula

C25 H30 N8 O S

Formal charge

0

Molecular weight

490.624 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)C[CH](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c5ccccc5
SMILES OpenEye OEToolkits 2.0.6 Cc1nc2ccsc2c(n1)Nc3c4c([nH]n3)C(N(C4)C(=O)NC(CN(C)C)c5ccccc5)(C)C
Canonical SMILES CACTVS 3.385 CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1nc2ccsc2c(n1)Nc3c4c([nH]n3)C(N(C4)C(=O)N[C@H](CN(C)C)c5ccccc5)(C)C

IUPAC InChI

InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1

IUPAC InChI key

AYCPARAPKDAOEN-LJQANCHMSA-N
7KC

wwPDB Information

Atom count

65 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-04

Last modified at

2019-01-16

Status

Released

Obsoleted

Not Assigned