Chemical Components in the PDB

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0AS : Summary

Code

0AS

One-letter code

X

Molecule name

asiatic acid

Synonyms

(2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-28-oic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-28-oic acid
OpenEye OEToolkits 1.5.0 (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Formula

C30 H48 O5

Formal charge

0

Molecular weight

488.699 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C54C(C3=CCC1C(CCC2C1(C)CC(O)C(O)C2(C)CO)(C)C3(C)CC4)C(C)C(C)CC5
SMILES CACTVS 3.341 C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)C[CH](O)[CH](O)[C](C)(CO)[CH]5CC[C]34C)[CH]2[CH]1C)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O
Canonical SMILES CACTVS 3.341 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O

IUPAC InChI

InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1

IUPAC InChI key

JXSVIVRDWWRQRT-UYDOISQJSA-N
0AS

wwPDB Information

Atom count

83 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-08-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned