Chemical Components in the PDB

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FRB : Summary

Code

FRB

One-letter code

X

Molecule name

2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-PYRAZOL-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO-ACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-carbamimidamido-2-cyclohexyl-N-(2-{4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)ethanamide
OpenEye OEToolkits 1.5.0 (2R)-2-carbamimidamido-2-cyclohexyl-N-[2-[4-[5-(2,3-dichlorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl]-2-oxo-ethyl]ethanamide

Formula

C25 H33 Cl2 N7 O2

Formal charge

0

Molecular weight

534.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCC(=O)N3CCC(c1cc(nn1)c2cccc(Cl)c2Cl)CC3)C(NC(=[N@H])N)C4CCCCC4
SMILES CACTVS 3.341 NC(=N)N[CH](C1CCCCC1)C(=O)NCC(=O)N2CCC(CC2)c3[nH]nc(c3)c4cccc(Cl)c4Cl
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)Cl)Cl)c2cc([nH]n2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)NC(=N)N
Canonical SMILES CACTVS 3.341 NC(=N)N[C@H](C1CCCCC1)C(=O)NCC(=O)N2CCC(CC2)c3[nH]nc(c3)c4cccc(Cl)c4Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)Cl)Cl)c2cc([nH]n2)C3CCN(CC3)C(=O)CNC(=O)[C@@H](C4CCCCC4)NC(=N)N

IUPAC InChI

InChI=1S/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1

IUPAC InChI key

SSSXBBASYYVGCI-HSZRJFAPSA-N
FRB

wwPDB Information

Atom count

69 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned