Chemical Components in the PDB

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1KR : Summary

Code

1KR

One-letter code

X

Molecule name

benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate
OpenEye OEToolkits 1.7.6 (phenylmethyl) N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S,4S)-3-methanoyl-4-methyl-2-oxidanyl-hexanoyl]amino]cyclopropyl]-4-phenyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamate

Formula

C32 H43 N3 O6

Formal charge

0

Molecular weight

565.7 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC3CC3CC(NC(=O)C(NC(=O)OCc1ccccc1)C)CCc2ccccc2)C(O)C(C=O)C(C)CC
SMILES CACTVS 3.370 CC[CH](C)[CH](C=O)[CH](O)C(=O)N[CH]1C[CH]1C[CH](CCc2ccccc2)NC(=O)[CH](C)NC(=O)OCc3ccccc3
SMILES OpenEye OEToolkits 1.7.6 CCC(C)C(C=O)C(C(=O)NC1CC1CC(CCc2ccccc2)NC(=O)C(C)NC(=O)OCc3ccccc3)O
Canonical SMILES CACTVS 3.370 CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)N[C@H]1C[C@H]1C[C@@H](CCc2ccccc2)NC(=O)[C@H](C)NC(=O)OCc3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@H](C)[C@H](C=O)[C@H](C(=O)N[C@H]1C[C@H]1C[C@@H](CCc2ccccc2)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)O

IUPAC InChI

InChI=1S/C32H43N3O6/c1-4-21(2)27(19-36)29(37)31(39)35-28-18-25(28)17-26(16-15-23-11-7-5-8-12-23)34-30(38)22(3)33-32(40)41-20-24-13-9-6-10-14-24/h5-14,19,21-22,25-29,37H,4,15-18,20H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)/t21-,22-,25+,26+,27-,28-,29+/m0/s1

IUPAC InChI key

BJVKWRUSMPCCJX-WILFWELSSA-N

Has sub-components

PHQ , ALA , 1K7 , 1K6
1KR

wwPDB Information

Atom count

84 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-12

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned