Chemical Components in the PDB

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SN3 : Summary

Code

SN3

One-letter code

X

Molecule name

(R)-3-((2S,3R)-1-((2S,3AR,5S,6S,7AS)-2-(2-(1-CARBAMIMIDOYL-2,5-DIHYDRO-1H-PYRROL-3-YL)ETHYLCARBAMOYL)-5,6-DIHYDROXYOCTA HYDRO-1H-INDOL-1-YL)-3-CHLORO-4-METHYL-1-OXOPENTAN-2-YLAMINO)-2-METHOXY-3-OXOPROPYL HYDROGEN SULFATE

Synonyms

CHLORODYSINOSIN

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-3-({(2S,3R)-1-[(2S,3aR,5S,6S,7aS)-2-{[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]carbamoyl}-5,6-dihydroxyoctahydro-1H-indol-1-yl]-3-chloro-4-methyl-1-oxopentan-2-yl}amino)-2-methoxy-3-oxopropyl hydrogen sulfate (non-preferred name)
OpenEye OEToolkits 1.7.0 [(2R)-3-[[(2S,3R)-1-[(2S,3aR,5S,6S,7aS)-2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-chloro-4-methyl-1-oxo-pentan-2-yl]amino]-2-methoxy-3-oxo-propyl] hydrogen sulfate

Formula

C26 H43 Cl N6 O10 S

Formal charge

0

Molecular weight

667.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)OCC(OC)C(=O)NC(C(=O)N2C(C(=O)NCCC1=CCN(C(=[N@H])N)C1)CC3CC(O)C(O)CC23)C(Cl)C(C)C
SMILES CACTVS 3.370 CO[CH](CO[S](O)(=O)=O)C(=O)N[CH]([CH](Cl)C(C)C)C(=O)N1[CH]2C[CH](O)[CH](O)C[CH]2C[CH]1C(=O)NCCC3=CCN(C3)C(N)=N
SMILES OpenEye OEToolkits 1.7.0 CC(C)C(C(C(=O)N1C2CC(C(CC2CC1C(=O)NCCC3=CCN(C3)C(=N)N)O)O)NC(=O)C(COS(=O)(=O)O)OC)Cl
Canonical SMILES CACTVS 3.370 CO[C@H](CO[S](O)(=O)=O)C(=O)N[C@H]([C@H](Cl)C(C)C)C(=O)N1[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C[C@H]1C(=O)NCCC3=CCN(C3)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C(\N)/N1CC=C(C1)CCNC(=O)[C@@H]2C[C@@H]3C[C@@H]([C@H](C[C@@H]3N2C(=O)[C@@H]([C@@H](C(C)C)Cl)NC(=O)[C@@H](COS(=O)(=O)O)OC)O)O

IUPAC InChI

InChI=1S/C26H43ClN6O10S/c1-13(2)21(27)22(31-24(37)20(42-3)12-43-44(39,40)41)25(38)33-16-10-19(35)18(34)9-15(16)8-17(33)23(36)30-6-4-14-5-7-32(11-14)26(28)29/h5,13,15-22,34-35H,4,6-12H2,1-3H3,(H3,28,29)(H,30,36)(H,31,37)(H,39,40,41)/t15-,16+,17+,18+,19+,20-,21-,22-/m1/s1

IUPAC InChI key

BVKDJAALSHFQTE-WNZJUFNWSA-N
SN3

wwPDB Information

Atom count

87 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned