Chemical Components in the PDB

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3WZ : Summary

Code

3WZ

One-letter code

X

Molecule name

2-methyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
OpenEye OEToolkits 1.9.2 (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(2-azanyl-2-methyl-propanoyl)amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

Formula

C37 H61 N5 O8

Formal charge

0

Molecular weight

703.909 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N2C(C(OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C(N)(C)C)C(C)C)C)C(C)CC
SMILES CACTVS 3.385 CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[CH](NC(=O)C(C)(C)N)C(C)C
SMILES OpenEye OEToolkits 1.9.2 CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C)(C)N
Canonical SMILES CACTVS 3.385 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C
Canonical SMILES OpenEye OEToolkits 1.9.2 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C)(C)N

IUPAC InChI

InChI=1S/C37H61N5O8/c1-11-23(4)31(41(8)34(45)30(22(2)3)40-36(48)37(6,7)38)28(49-9)21-29(43)42-19-15-18-27(42)32(50-10)24(5)33(44)39-26(35(46)47)20-25-16-13-12-14-17-25/h12-14,16-17,22-24,26-28,30-32H,11,15,18-21,38H2,1-10H3,(H,39,44)(H,40,48)(H,46,47)/t23-,24+,26-,27-,28+,30-,31-,32+/m0/s1

IUPAC InChI key

GWCZDVOUHUUMOE-RWBRZFBUSA-N

Has sub-components

 3WT , 3WU
3WZ

wwPDB Information

Atom count

111 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-01

Last modified at

2015-03-20

Status

Released

Obsoleted

Not Assigned