Chemical Components in the PDB

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6T8 : Summary

Code

6T8

One-letter code

X

Molecule name

N-((S)-3-(4-(aminomethyl)phenyl)-1-(((R)-4-guanidino-1-(5-hydroxy-1,3,2-dioxaborinan-2-yl)butyl)amino)-1-oxopropan-2-yl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 ~{N}-[(2~{S})-3-[4-(aminomethyl)phenyl]-1-[[(1~{R})-4-carbamimidamido-1-(5-oxidanyl-1,3,2-dioxaborinan-2-yl)butyl]amino]-1-oxidanylidene-propan-2-yl]benzamide

Formula

C25 H35 B N6 O5

Formal charge

0

Molecular weight

510.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCc1ccc(C[CH](NC(=O)c2ccccc2)C(=O)N[CH](CCCNC(N)=N)B3OCC(O)CO3)cc1
SMILES OpenEye OEToolkits 2.0.5 B1(OCC(CO1)O)C(CCCNC(=N)N)NC(=O)C(Cc2ccc(cc2)CN)NC(=O)c3ccccc3
Canonical SMILES CACTVS 3.385 NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)B3OCC(O)CO3)cc1
Canonical SMILES OpenEye OEToolkits 2.0.5 [H]/N=C(/N)\NCCC[C@@H](B1OCC(CO1)O)NC(=O)[C@H](Cc2ccc(cc2)CN)NC(=O)c3ccccc3

IUPAC InChI

InChI=1S/C25H35BN6O5/c27-14-18-10-8-17(9-11-18)13-21(31-23(34)19-5-2-1-3-6-19)24(35)32-22(7-4-12-30-25(28)29)26-36-15-20(33)16-37-26/h1-3,5-6,8-11,20-22,33H,4,7,12-16,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t21-,22-/m0/s1

IUPAC InChI key

DYKCMHQIYUDANF-VXKWHMMOSA-N
6T8

wwPDB Information

Atom count

72 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-20

Last modified at

2016-07-01

Status

Released

Obsoleted

Not Assigned