Chemical Components in the PDB

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6AW : Summary

Code

6AW

One-letter code

X

Molecule name

1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate
OpenEye OEToolkits 1.7.6 1,3-thiazol-5-ylmethyl N-[(3S,6S)-6-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-oxidanyl-propanoyl]amino]octan-3-yl]carbamate

Formula

C25 H40 N6 O5 S2

Formal charge

0

Molecular weight

568.752 Da

SMILES

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

IUPAC InChI

InChI=1S/C25H40N6O5S2/c1-6-17(8-9-18(7-2)29-25(35)36-13-20-10-26-15-38-20)27-22(33)21(12-32)30-24(34)31(5)11-19-14-37-23(28-19)16(3)4/h10,14-18,21,32H,6-9,11-13H2,1-5H3,(H,27,33)(H,29,35)(H,30,34)/t17-,18-,21-/m0/s1

IUPAC InChI key

SUQJOWRIFVHNKN-WFXMLNOXSA-N
6AW

wwPDB Information

Atom count

78 (38 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