Chemical Components in the PDB

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CAI : Summary

Code

CAI

One-letter code

X

Molecule name

CARBOMYCIN A

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(1S,3R,7R,8S,9S,10R,12R,14E,16S)-7-(acetyloxy)-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate (non-preferred name)
OpenEye OEToolkits 1.5.0 [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2E,5R,7R,8S,9S,10R,14R,16S)-10-acetyloxy-9-methoxy-5,14-dimethyl-4,12-dioxo-7-(2-oxoethyl)-13,17-dioxabicyclo[14.1.0]heptadec-2-en-8-yl]oxy]-4-dimethylamino-5-hydroxy-2-methyl-oxan-3-yl]oxy-4-hydroxy-2,4-dimethyl-oxan-3-yl] 3-methylbutanoate

Formula

C42 H67 N O16

Formal charge

0

Molecular weight

841.978 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC1C(O)(C)CC(OC1C)OC4C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C)CC3OC3C=CC(=O)C(C)CC2CC=O)C(O)C4N(C)C)C)CC(C)C
SMILES CACTVS 3.341 CO[CH]1[CH](CC(=O)O[CH](C)C[CH]2O[CH]2C=CC(=O)[CH](C)C[CH](CC=O)[CH]1O[CH]3O[CH](C)[CH](O[CH]4C[C](C)(O)[CH](OC(=O)CC(C)C)[CH](C)O4)[CH]([CH]3O)N(C)C)OC(C)=O
SMILES OpenEye OEToolkits 1.5.0 CC1CC(C(C(C(CC(=O)OC(CC2C(O2)C=CC1=O)C)OC(=O)C)OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O
Canonical SMILES CACTVS 3.341 CO[C@H]1[C@@H](CC(=O)O[C@H](C)C[C@@H]2O[C@H]2/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C)OC(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O[C@@H](C[C@H]2[C@@H](O2)\C=C\C1=O)C)OC(=O)C)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O

IUPAC InChI

InChI=1S/C42H67NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27,29-31,34-41,49-50H,14,16-20H2,1-11H3/b13-12+/t22-,23-,24-,25+,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1

IUPAC InChI key

FQVHOULQCKDUCY-OGHXVOSASA-N
CAI

wwPDB Information

Atom count

126 (59 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2001-10-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned