Chemical Components in the PDB

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GRW : Summary

Code

GRW

One-letter code

X

Molecule name

(2~{S})-~{N}-[(2~{S},3~{R})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2-[[(2~{R})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-~{N}-[(2~{S},3~{R})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2-[[(2~{R})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide

Formula

C31 H45 N7 O6 S

Formal charge

0

Molecular weight

643.797 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)N=[N+]=[N-])C(=O)N[CH]([CH](C)O)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N+]=[N-]
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]([C@@H](C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N=[N+]=[N-])O

IUPAC InChI

InChI=1S/C31H45N7O6S/c1-20(2)16-26(35-30(41)27(37-38-33)18-22-8-6-5-7-9-22)29(40)36-28(21(3)39)31(42)34-25(14-15-45(4,43)44)17-23-10-12-24(19-32)13-11-23/h5-13,20-21,25-28,39H,14-19,32H2,1-4H3,(H,34,42)(H,35,41)(H,36,40)/t21-,25-,26+,27-,28+/m1/s1

IUPAC InChI key

XLNBYEKPCUBUPH-GSQIWVKLSA-N
GRW

wwPDB Information

Atom count

90 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-05

Last modified at

2019-01-25

Status

Released

Obsoleted

Not Assigned