Chemical Components in the PDB

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KH5 : Summary

Code

KH5

One-letter code

X

Molecule name

1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide

Formula

C28 H30 N6 O2

Formal charge

0

Molecular weight

482.577 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1cn(nc1NC(=O)C2CC2)C3(CCN(CC3)Cc4ccc(cc4)c5ccccc5)CC#N
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2ccc(cc2)CN3CCC(CC3)(CC#N)n4cc(c(n4)NC(=O)C5CC5)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)c1cn(nc1NC(=O)C2CC2)C3(CCN(CC3)Cc4ccc(cc4)c5ccccc5)CC#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2ccc(cc2)CN3CCC(CC3)(CC#N)n4cc(c(n4)NC(=O)C5CC5)C(=O)N

IUPAC InChI

InChI=1S/C28H30N6O2/c29-15-12-28(34-19-24(25(30)35)26(32-34)31-27(36)23-10-11-23)13-16-33(17-14-28)18-20-6-8-22(9-7-20)21-4-2-1-3-5-21/h1-9,19,23H,10-14,16-18H2,(H2,30,35)(H,31,32,36)

IUPAC InChI key

HKYCPTFBXARDTR-UHFFFAOYSA-N
KH5

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-21

Last modified at

2020-07-03

Status

Released

Obsoleted

Not Assigned