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- ChemComp-XBC: Cruentaren A -

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Basic information

EntryDatabase: PDB chemical components / ID: XBC
NameName: Cruentaren A
Synonyms: (2R,3S)-N-{(2Z,5R,6R,7S)-7-[(3S,5Z,8S,9R)-9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecin-3-yl]-6-hydroxy-5-methyloct-2-en-1-yl}-3-hydroxy-2-methylhexanamide

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Chemical information

Composition
Formula: C33H51NO8 / Number of atoms: 93 / Formula weight: 589.76 / Formal charge: 0
Others

8f2k

Type: non-polymer / PDB classification: HETAIN / Three letter code: XBC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8F2K
History
Create componentNov 9, 2022
Initial releaseApr 5, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CCCC(O)C(C)C(=O)NC\C=C/CC(C)C(O)C(C)C1CC=CCC(C)C(O)Cc2cc(OC)cc(O)c2C(=O)O1
CACTVS 3.385CCC[CH](O)[CH](C)C(=O)NCC=CC[CH](C)[CH](O)[CH](C)[CH]1CC=CC[CH](C)[CH](O)Cc2cc(OC)cc(O)c2C(=O)O1
OpenEye OEToolkits 2.0.7CCCC(C(C)C(=O)NCC=CCC(C)C(C(C)C1CC=CCC(C(Cc2cc(cc(c2C(=O)O1)O)OC)O)C)O)O

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SMILES CANONICAL

CACTVS 3.385CCC[C@H](O)[C@@H](C)C(=O)NC\C=C/C[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1C\C=C/C[C@H](C)[C@H](O)Cc2cc(OC)cc(O)c2C(=O)O1
OpenEye OEToolkits 2.0.7CCC[C@@H]([C@@H](C)C(=O)NC/C=C\C[C@@H](C)[C@H]([C@H](C)[C@@H]1C/C=C\C[C@@H]([C@@H](Cc2cc(cc(c2C(=O)O1)O)OC)O)C)O)O

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InChI

InChI 1.06InChI=1S/C33H51NO8/c1-7-12-26(35)22(4)32(39)34-16-11-10-14-21(3)31(38)23(5)29-15-9-8-13-20(2)27(36)18-24-17-25(41-6)19-28(37)30(24)33(40)42-29/h8-11,17,19-23,26-27,29,31,35-38H,7,12-16,18H2,1-6H3,(H,34,39)/b9-8-,11-10-/t20-,21+,22+,23+,26-,27+,29-,31+/m0/s1

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InChIKey

InChI 1.06UXPPKIOUXFFKDI-QGMVIAOPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3S)-N-{(2Z,5R,6R,7S)-7-[(3S,5Z,8S,9R)-9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecin-3-yl]-6-hydroxy-5-methyloct-2-en-1-yl}-3-hydroxy-2-methylhexanamide
OpenEye OEToolkits 2.0.7(2~{R},3~{S})-~{N}-[(~{Z},5~{R},6~{R},7~{S})-7-[(4~{S},6~{Z},9~{S},10~{R})-14-methoxy-9-methyl-10,16-bis(oxidanyl)-2-oxidanylidene-3-oxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraen-4-yl]-5-methyl-6-oxidanyl-oct-2-enyl]-2-methyl-3-oxidanyl-hexanamide

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PDB entries

Showing all 1 items

PDB-8f2k:
Structure of yeast F1-ATPase determined with 100 micromolar cruentaren A

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