Chemical Components in the PDB

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B8F : Summary

Code

B8F

One-letter code

X

Molecule name

(5beta)-3-oxours-12-en-28-oic acid

Synonyms

Ursonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (5beta)-3-oxours-12-en-28-oic acid
OpenEye OEToolkits 2.0.6 (1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},12~{a}~{R},14~{b}~{S})-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxidanylidene-1,2,3,4,5,6,6~{a},7,8,8~{a},11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid

Formula

C30 H46 O3

Formal charge

0

Molecular weight

454.684 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C(=O)C(C3C(C1)(C2CC=C4C(C2(C)CC3)(CCC5(C4C(C(CC5)C)C)C(=O)O)C)C)(C)C
SMILES CACTVS 3.385 C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)CCC(=O)C(C)(C)[CH]5CC[C]34C)[CH]2[CH]1C)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O

IUPAC InChI

InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1

IUPAC InChI key

MUCRYNWJQNHDJH-OADIDDRXSA-N
B8F

wwPDB Information

Atom count

79 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned