Chemical Components in the PDB

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BG7 : Summary

Code

BG7

One-letter code

X

Molecule name

N-{[5-{1-[3-(dimethylamino)propyl]-5-[(piperidin-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]methyl}-3-methylbut-2-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[5-{1-[3-(dimethylamino)propyl]-5-[(piperidin-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]methyl}-3-methylbut-2-enamide
OpenEye OEToolkits 2.0.6 ~{N}-[[5-[1-[3-(dimethylamino)propyl]-5-(2-piperidin-4-ylethanoyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methyl-but-2-enamide

Formula

C31 H43 F3 N6 O2

Formal charge

0

Molecular weight

588.707 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(CCNCC1)CC(N2CCc3c(C2)c(nn3CCCN(C)C)c4cc(c(cc4)C(F)(F)F)CNC(=O)\C=C(\C)C)=O
SMILES CACTVS 3.385 CN(C)CCCn1nc(c2ccc(c(CNC(=O)C=C(C)C)c2)C(F)(F)F)c3CN(CCc13)C(=O)CC4CCNCC4
SMILES OpenEye OEToolkits 2.0.6 CC(=CC(=O)NCc1cc(ccc1C(F)(F)F)c2c3c(n(n2)CCCN(C)C)CCN(C3)C(=O)CC4CCNCC4)C
Canonical SMILES CACTVS 3.385 CN(C)CCCn1nc(c2ccc(c(CNC(=O)C=C(C)C)c2)C(F)(F)F)c3CN(CCc13)C(=O)CC4CCNCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=CC(=O)NCc1cc(ccc1C(F)(F)F)c2c3c(n(n2)CCCN(C)C)CCN(C3)C(=O)CC4CCNCC4)C

IUPAC InChI

InChI=1S/C31H43F3N6O2/c1-21(2)16-28(41)36-19-24-18-23(6-7-26(24)31(32,33)34)30-25-20-39(29(42)17-22-8-11-35-12-9-22)15-10-27(25)40(37-30)14-5-13-38(3)4/h6-7,16,18,22,35H,5,8-15,17,19-20H2,1-4H3,(H,36,41)

IUPAC InChI key

YYKUWQZWTBVESL-UHFFFAOYSA-N
BG7

wwPDB Information

Atom count

85 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-08

Last modified at

2017-12-15

Status

Released

Obsoleted

Not Assigned