Chemical Components in the PDB

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9Z6 : Summary

Code

9Z6

One-letter code

X

Molecule name

(5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name)

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name)
OpenEye OEToolkits 2.0.6 (2~{R})-2-azanyl-3-[[(2~{R})-2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]disulfanyl]propanoic acid

Formula

C15 H28 N3 O11 P S2

Formal charge

0

Molecular weight

521.5 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(C(O)C(C)(COP(O)(=O)O)C)NCCC(NC(C(=O)O)CSSCC(N)C(O)=O)=O
SMILES CACTVS 3.385 CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)N[CH](CSSC[CH](N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NC(CSSCC(C(=O)O)N)C(=O)O)O
Canonical SMILES CACTVS 3.385 CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)O)O

IUPAC InChI

InChI=1S/C15H28N3O11PS2/c1-15(2,7-29-30(26,27)28)11(20)12(21)17-4-3-10(19)18-9(14(24)25)6-32-31-5-8(16)13(22)23/h8-9,11,20H,3-7,16H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)(H,24,25)(H2,26,27,28)/t8-,9-,11-/m0/s1

IUPAC InChI key

CPEJIRBCDSQQLS-QXEWZRGKSA-N
9Z6

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-31

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned