Chemical Components in the PDB

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SRY : Summary

Code

SRY

One-letter code

X

Molecule name

STREPTOMYCIN

Synonyms

STREPTOMYCIN A

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine
OpenEye OEToolkits 1.5.0 1-[(1R,2R,3S,4R,5R,6S)-3-carbamimidamido-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methylamino-oxan-2-yl]oxy-4-hydroxy-4-methanoyl-5-methyl-oxolan-2-yl]oxy-2,5,6-trihydroxy-cyclohexyl]guanidine

Formula

C21 H39 N7 O12

Formal charge

0

Molecular weight

581.574 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CC3(O)C(OC1OC(C(O)C(O)C1NC)CO)C(OC2C(NC(=[N@H])N)C(O)C(NC(=[N@H])N)C(O)C2O)OC3C
SMILES CACTVS 3.385 CN[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O[CH](C)[C]2(O)C=O)O[CH]3[CH](O)[CH](O)[CH](NC(N)=N)[CH](O)[CH]3NC(N)=N
SMILES OpenEye OEToolkits 1.7.5 CC1C(C(C(O1)OC2C(C(C(C(C2O)O)NC(=N)N)O)NC(=N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O
Canonical SMILES CACTVS 3.385 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)C=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N
Canonical SMILES OpenEye OEToolkits 1.7.5 [H]/N=C(/N)\N[C@@H]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@H]2[C@@H]([C@]([C@@H](O2)C)(C=O)O)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)N/C(=N\[H])/N)O

IUPAC InChI

InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1

IUPAC InChI key

UCSJYZPVAKXKNQ-HZYVHMACSA-N
SRY

wwPDB Information

Atom count

79 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-25

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned