Chemical Components in the PDB

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LNP : Summary

Code

LNP

One-letter code

X

Molecule name

(3alpha,9beta,10alpha,13alpha)-30-cyclopropylidenelanost-7-en-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3alpha,9beta,10alpha,13alpha)-30-cyclopropylidenelanost-7-en-3-ol
OpenEye OEToolkits 1.7.0 (3S,5S,9S,10R,13R,14S,17R)-14-(cyclopropylidenemethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Formula

C33 H54 O

Formal charge

0

Molecular weight

466.781 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC5C(C1C(C3C(=CC1)C4(\C=C2/CC2)C(CC3)(C)C(C(C)CCCC(C)C)CC4)(C)CC5)(C)C
SMILES CACTVS 3.370 CC(C)CCC[CH](C)[CH]1CC[C]2(C=C3CC3)C4=CC[CH]5C(C)(C)[CH](O)CC[C]5(C)[CH]4CC[C]12C
SMILES OpenEye OEToolkits 1.7.0 CC(C)CCCC(C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C=C5CC5
Canonical SMILES CACTVS 3.370 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C=C3CC3)C4=CC[C@@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@H]3C2=CC[C@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=C5CC5

IUPAC InChI

InChI=1S/C33H54O/c1-22(2)9-8-10-23(3)25-16-20-33(21-24-11-12-24)27-13-14-28-30(4,5)29(34)17-18-31(28,6)26(27)15-19-32(25,33)7/h13,21-23,25-26,28-29,34H,8-12,14-20H2,1-7H3/t23-,25-,26-,28-,29+,31-,32-,33-/m1/s1

IUPAC InChI key

JMJLBCGVSMHFQK-SIDBGHOXSA-N
LNP

wwPDB Information

Atom count

88 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-03

Last modified at

2011-11-25

Status

Released

Obsoleted

Not Assigned