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HI1 : Summary

Code

HI1

One-letter code

X

Molecule name

METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl [(1S)-1-({2-[(4R)-4-benzyl-4-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-2-(4-bromobenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name)
OpenEye OEToolkits 1.5.0 methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate

Formula

C36 H45 Br N4 O6

Formal charge

0

Molecular weight

709.67 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1ccc(cc1)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)CCCC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4
SMILES CACTVS 3.341 COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccccc23)Cc4ccc(Br)cc4)C(C)(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)C(C(=O)NN(CCCC(Cc1ccccc1)(C(=O)NC2c3ccccc3CC2O)O)Cc4ccc(cc4)Br)NC(=O)OC
Canonical SMILES CACTVS 3.341 COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)Cc4ccc(Br)cc4)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)[C@@H](C(=O)N[N@](CCC[C@@](Cc1ccccc1)(C(=O)N[C@H]2c3ccccc3C[C@H]2O)O)Cc4ccc(cc4)Br)NC(=O)OC

IUPAC InChI

InChI=1S/C36H45BrN4O6/c1-35(2,3)31(39-34(45)47-4)32(43)40-41(23-25-15-17-27(37)18-16-25)20-10-19-36(46,22-24-11-6-5-7-12-24)33(44)38-30-28-14-9-8-13-26(28)21-29(30)42/h5-9,11-18,29-31,42,46H,10,19-23H2,1-4H3,(H,38,44)(H,39,45)(H,40,43)/t29-,30+,31-,36-/m1/s1

IUPAC InChI key

BUXZHPPMFKNUOP-LCNNHFSHSA-N
HI1

wwPDB Information

Atom count

92 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned