Chemical Components in the PDB

pdbe.org/chem
spacer

5AW : Summary

Code

5AW

One-letter code

X

Molecule name

N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide
OpenEye OEToolkits 1.7.6 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate

Formula

C25 H40 N6 O4 S2

Formal charge

0

Molecular weight

552.753 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCc1scnc1)NC(C)CCC(NC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)C(C)C)C
SMILES CACTVS 3.370 C[CH](CC[CH](C)NC(=O)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc2scnc2
SMILES OpenEye OEToolkits 1.7.6 CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NC(C)CCC(C)NC(=O)OCc2cncs2
Canonical SMILES CACTVS 3.370 C[C@@H](CC[C@H](C)NC(=O)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc2scnc2
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](CC[C@H](C)NC(=O)OCc1cncs1)NC(=O)[C@@H](C(C)C)NC(=O)N(C)Cc2csc(n2)C(C)C

IUPAC InChI

InChI=1S/C25H40N6O4S2/c1-15(2)21(30-24(33)31(7)11-19-13-36-23(29-19)16(3)4)22(32)27-17(5)8-9-18(6)28-25(34)35-12-20-10-26-14-37-20/h10,13-18,21H,8-9,11-12H2,1-7H3,(H,27,32)(H,28,34)(H,30,33)/t17-,18-,21+/m0/s1

IUPAC InChI key

TYLOVNGZCFIJOG-BBTUJRGHSA-N
5AW

wwPDB Information

Atom count

77 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-06

Last modified at

2013-06-14

Status

Released

Obsoleted

Not Assigned