Chemical Components in the PDB

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LH3 : Summary

Code

LH3

One-letter code

X

Molecule name

methyl 4-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H- thieno[3,4-d]imidazolidin-4-yl]pentanehydrazido}-3- [4-(methoxycarbonyl)phenyl]phenyl)benzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 dimethyl 2'-(2-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}hydrazinyl)-1,1':3',1''-terphenyl-4,4''-dicarboxylate
OpenEye OEToolkits 1.7.6 methyl 4-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-(4-methoxycarbonylphenyl)phenyl]benzoate

Formula

C32 H34 N4 O6 S

Formal charge

0

Molecular weight

602.701 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC2C(SCC2N1)CCCCC(=O)NNc5c(c3ccc(C(=O)OC)cc3)cccc5c4ccc(C(=O)OC)cc4
SMILES CACTVS 3.385 COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)c5ccc(cc5)C(=O)OC
SMILES OpenEye OEToolkits 1.7.6 COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCCC3C4C(CS3)NC(=O)N4)c5ccc(cc5)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c5ccc(cc5)C(=O)OC
Canonical SMILES OpenEye OEToolkits 1.7.6 COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)c5ccc(cc5)C(=O)OC

IUPAC InChI

InChI=1S/C32H34N4O6S/c1-41-30(38)21-14-10-19(11-15-21)23-6-5-7-24(20-12-16-22(17-13-20)31(39)42-2)28(23)36-35-27(37)9-4-3-8-26-29-25(18-43-26)33-32(40)34-29/h5-7,10-17,25-26,29,36H,3-4,8-9,18H2,1-2H3,(H,35,37)(H2,33,34,40)/t25-,26-,29-/m0/s1

IUPAC InChI key

LVYKNIDQFONGOK-ZEZDXWPOSA-N
LH3

wwPDB Information

Atom count

77 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-06

Last modified at

2014-08-01

Status

Released

Obsoleted

Not Assigned