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IN6 : Summary

Code

IN6

One-letter code

X

Molecule name

N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZOL-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 benzyl [(1S)-1-{[2-({2-[(1S)-1-{[(benzyloxy)carbonyl]amino}-3-methylbutyl]-1,3-thiazol-4-yl}carbonyl)hydrazino]carbonyl}-3-methylbutyl]carbamate (non-preferred name)
OpenEye OEToolkits 1.5.0 phenylmethyl N-[(1S)-3-methyl-1-[4-[[[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]carbamoyl]-1,3-thiazol-2-yl]butyl]carbamate

Formula

C31 H39 N5 O6 S

Formal charge

0

Molecular weight

609.736 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCc1ccccc1)NC(c2nc(cs2)C(=O)NNC(=O)C(NC(=O)OCc3ccccc3)CC(C)C)CC(C)C
SMILES CACTVS 3.341 CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c2csc(n2)[CH](CC(C)C)NC(=O)OCc3ccccc3
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(c1nc(cs1)C(=O)NNC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)OCc3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](c1nc(cs1)C(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3

IUPAC InChI

InChI=1S/C31H39N5O6S/c1-20(2)15-24(33-30(39)41-17-22-11-7-5-8-12-22)27(37)35-36-28(38)26-19-43-29(32-26)25(16-21(3)4)34-31(40)42-18-23-13-9-6-10-14-23/h5-14,19-21,24-25H,15-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t24-,25-/m0/s1

IUPAC InChI key

FNMSKYFYFLZDOO-DQEYMECFSA-N
IN6

wwPDB Information

Atom count

82 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned