Chemical Components in the PDB

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B8J : Summary

Code

B8J

One-letter code

X

Molecule name

1-[1-(3-{5-(1H-imidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)piperidin-4-yl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[1-(3-{5-(1H-imidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)piperidin-4-yl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one
OpenEye OEToolkits 2.0.6 1-[1-[3-[5-(1~{H}-imidazol-5-ylcarbonyl)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methyl-benzimidazol-2-one

Formula

C33 H35 F3 N8 O2

Formal charge

0

Molecular weight

632.679 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21ccccc1N(C(=O)N2C3CCN(CC3)CCCn4c6c(c(n4)c5ccc(cc5)C(F)(F)F)CN(CC6)C(c7ncnc7)=O)C
SMILES CACTVS 3.385 CN1C(=O)N(C2CCN(CCCn3nc(c4ccc(cc4)C(F)(F)F)c5CN(CCc35)C(=O)c6[nH]cnc6)CC2)c7ccccc17
SMILES OpenEye OEToolkits 2.0.6 CN1c2ccccc2N(C1=O)C3CCN(CC3)CCCn4c5c(c(n4)c6ccc(cc6)C(F)(F)F)CN(CC5)C(=O)c7cnc[nH]7
Canonical SMILES CACTVS 3.385 CN1C(=O)N(C2CCN(CCCn3nc(c4ccc(cc4)C(F)(F)F)c5CN(CCc35)C(=O)c6[nH]cnc6)CC2)c7ccccc17
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1c2ccccc2N(C1=O)C3CCN(CC3)CCCn4c5c(c(n4)c6ccc(cc6)C(F)(F)F)CN(CC5)C(=O)c7cnc[nH]7

IUPAC InChI

InChI=1S/C33H35F3N8O2/c1-40-28-5-2-3-6-29(28)44(32(40)46)24-11-16-41(17-12-24)14-4-15-43-27-13-18-42(31(45)26-19-37-21-38-26)20-25(27)30(39-43)22-7-9-23(10-8-22)33(34,35)36/h2-3,5-10,19,21,24H,4,11-18,20H2,1H3,(H,37,38)

IUPAC InChI key

MHNXUUQVKHVSPU-UHFFFAOYSA-N
B8J

wwPDB Information

Atom count

81 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-07

Last modified at

2017-12-15

Status

Released

Obsoleted

Not Assigned