Chemical Components in the PDB

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B2B : Summary

Code

B2B

One-letter code

X

Molecule name

(2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10S,12S,15E,17E)-18-carboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5-oxooctade ca-15,17-dien-1-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid

Synonyms

tautomycetin analogue TTNB1B

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-19-carboxy-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6-oxononadeca-16,18-dien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
OpenEye OEToolkits 1.7.0 (Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-17-ethyl-4,8,20-trihydroxy-3,7,11,13-tetramethyl-6,20-dioxo-icosa-16,18-dien-2-yl]oxy-1-hydroxy-3-oxo-propyl]-3-methyl-but-2-enedioic acid

Formula

C34 H54 O12

Formal charge

0

Molecular weight

654.785 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(C)C(C)C(O)CC(=O)C(C)C(O)CCC(C)CC(C)CC\C=C(\C=C\C(=O)O)CC)CC(O)C(=C(\C(=O)O)C)\C(=O)O
SMILES CACTVS 3.370 CCC(=CCC[CH](C)C[CH](C)CC[CH](O)[CH](C)C(=O)C[CH](O)[CH](C)[CH](C)OC(=O)C[CH](O)C(C(O)=O)=C(C)C(O)=O)C=CC(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCC(=CCCC(C)CC(C)CCC(C(C)C(=O)CC(C(C)C(C)OC(=O)CC(C(=C(C)C(=O)O)C(=O)O)O)O)O)C=CC(=O)O
Canonical SMILES CACTVS 3.370 CCC(=C\CC[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C(/C(O)=O)=C(C)/C(O)=O)/C=C/C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC/C(=C\CC[C@H](C)C[C@@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H](C)[C@@H](C)OC(=O)C[C@H](/C(=C(\C)/C(=O)O)/C(=O)O)O)O)O)/C=C/C(=O)O

IUPAC InChI

InChI=1S/C34H54O12/c1-8-25(13-15-30(39)40)11-9-10-19(2)16-20(3)12-14-26(35)22(5)28(37)17-27(36)21(4)24(7)46-31(41)18-29(38)32(34(44)45)23(6)33(42)43/h11,13,15,19-22,24,26-27,29,35-36,38H,8-10,12,14,16-18H2,1-7H3,(H,39,40)(H,42,43)(H,44,45)/b15-13+,25-11+,32-23-/t19-,20-,21+,22-,24+,26-,27+,29+/m0/s1

IUPAC InChI key

AJNPGMLYFPAQEA-YYTMOYMQSA-N
B2B

wwPDB Information

Atom count

100 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-26

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned