Chemical Components in the PDB

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HIW : Summary

Code

HIW

One-letter code

X

Molecule name

(2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid
OpenEye OEToolkits 2.0.4 (2~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

Formula

C12 H19 N3 O5 S

Formal charge

0

Molecular weight

317.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1=NC(CC1SCCN[C@H]=N)C(C(O)=O)C(O)C
SMILES CACTVS 3.385 C[CH](O)[CH]([CH]1C[CH](SCCNC=N)C(=N1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 CC(C(C1CC(C(=N1)C(=O)O)SCCNC=N)C(=O)O)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@H]([C@H]1C[C@H](SCCNC=N)C(=N1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 [H]/N=C\NCCS[C@H]1C[C@@H](N=C1C(=O)O)[C@@H]([C@@H](C)O)C(=O)O

IUPAC InChI

InChI=1S/C12H19N3O5S/c1-6(16)9(11(17)18)7-4-8(10(15-7)12(19)20)21-3-2-14-5-13/h5-9,16H,2-4H2,1H3,(H2,13,14)(H,17,18)(H,19,20)/t6-,7-,8+,9-/m1/s1

IUPAC InChI key

GGEWNUMDSNUHAH-LURQLKTLSA-N
HIW

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned