Chemical Components in the PDB

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MXS : Summary

Code

MXS

One-letter code

X

Molecule name

(2S)-2-[[2-methanoyl-7-(methoxycarbonylamino)indolizin-3-yl]amino]-3-methyl-3-sulfino-butanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{2-formyl-7-[(methoxycarbonyl)amino]indolizin-3-yl}-3-sulfino-D-valine
OpenEye OEToolkits 1.5.0 (2S)-2-[[2-methanoyl-7-(methoxycarbonylamino)indolizin-3-yl]amino]-3-methyl-3-sulfino-butanoic acid

Formula

C16 H19 N3 O7 S

Formal charge

0

Molecular weight

397.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(Nc2c(cc1cc(ccn12)NC(=O)OC)C=O)C(S(=O)O)(C)C
SMILES CACTVS 3.341 COC(=O)Nc1ccn2c(N[CH](C(O)=O)C(C)(C)[S](O)=O)c(C=O)cc2c1
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C(C(=O)O)Nc1c(cc2n1ccc(c2)NC(=O)OC)C=O)S(=O)O
Canonical SMILES CACTVS 3.341 COC(=O)Nc1ccn2c(N[C@@H](C(O)=O)C(C)(C)[S@@](O)=O)c(C=O)cc2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)([C@H](C(=O)O)Nc1c(cc2n1ccc(c2)NC(=O)OC)C=O)[S@](=O)O

IUPAC InChI

InChI=1S/C16H19N3O7S/c1-16(2,27(24)25)12(14(21)22)18-13-9(8-20)6-11-7-10(4-5-19(11)13)17-15(23)26-3/h4-8,12,18H,1-3H3,(H,17,23)(H,21,22)(H,24,25)/t12-/m0/s1

IUPAC InChI key

NSEWARQIMLZRTO-LBPRGKRZSA-N
MXS

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned