Chemical Components in the PDB

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STD : Summary

Code

STD

One-letter code

X

Molecule name

STREPTOLYDIGIN

Synonyms

2-PYRROLIDINEACETAMIDE
PORTAMYCIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-{(2S,4E)-4-{(2E,4E,6R)-6-[(1R,2R,5R,6S,7R)-1,6-dimethylspiro[8,9-dioxabicyclo[3.3.1]non-3-ene-2,2'-oxiran]-7-yl]-1-hydroxy-4-methylhepta-2,4-dien-1-ylidene}-1-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3,5-dioxopyrrolidin-2-yl}-N-methylpropanamide
OpenEye OEToolkits 1.5.0 (2S)-2-[(2S,4E)-4-[(2E,4E,6R)-6-[(1R,4R,5R,7R,8S)-5,8-dimethylspiro[6,9-dioxabicyclo[3.3.1]non-2-ene-4,2'-oxirane]-7-yl]-1-hydroxy-4-methyl-hepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyl-oxan-2-yl]-3,5-dioxo-pyrrolidin-2-yl]-N-methyl-propanamide

Formula

C32 H44 N2 O9

Formal charge

0

Molecular weight

600.7 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC)C(C)C2C(=O)/C(C(=O)N2C1OC(C)C(O)CC1)=C(\O)/C=C/C(=C/C(C5OC4(OC(C=CC34OC3)C5C)C)C)C
SMILES CACTVS 3.341 CNC(=O)[CH](C)[CH]1N([CH]2CC[CH](O)[CH](C)O2)C(=O)C(=C(O)C=CC(C)=C[CH](C)[CH]3O[C]4(C)O[CH](C=C[C]45CO5)[CH]3C)C1=O
SMILES OpenEye OEToolkits 1.5.0 CC1C2C=CC3(CO3)C(O2)(OC1C(C)C=C(C)C=CC(=C4C(=O)C(N(C4=O)C5CCC(C(O5)C)O)C(C)C(=O)NC)O)C
Canonical SMILES CACTVS 3.341 CNC(=O)[C@@H](C)[C@@H]1N([C@@H]2CC[C@H](O)[C@H](C)O2)C(=O)\C(=C(O)/C=C/C(C)=C/[C@@H](C)[C@H]3O[C@@]4(C)O[C@H](C=C[C@@]45CO5)[C@@H]3C)C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1[C@H]2C=C[C@@]3(CO3)[C@](O2)(O[C@@H]1[C@H](C)\C=C(/C)\C=C\C(=C/4\C(=O)[C@@H](N(C4=O)[C@@H]5CC[C@@H]([C@@H](O5)C)O)[C@H](C)C(=O)NC)\O)C

IUPAC InChI

InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23-,24+,26+,28-,31-,32-/m1/s1

IUPAC InChI key

KVTPRMVXYZKLIG-NCAOFHFGSA-N
STD

wwPDB Information

Atom count

87 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-01

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned