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- ChemComp-SFA: SANGLIFEHRIN A -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SFA
NameName: sanglifehrin A
Synonyms: (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-{(1E,3E,7S,8S)-9-[(2S,3R,4S,5S,6R,9S,11S)-9-ETHYL-4-HYDROXY-3,5,11-TRIMETHYL-

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Chemical information

Composition
Formula: C60H91N5O13 / Number of atoms: 169 / Formula weight: 1090.39 / Formal charge: 0
Others

1ynd

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: SFA / Model coordinates PDB-ID: 1YND
History
Create componentFeb 3, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / NMRShiftDB / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C3N5NC(C(=O)OC(C(=C\C=C\CCC(C)C(O)CC2OC1(NC(=O)C(CC1C)CC)C(C)C(O)C2C)\C)CC=CC=CC(O)C(C)C(O)C(C(=O)NC(C(=O)NC3Cc4cccc(O)c4)C(C)C)CCC(=O)C)CCC5
CACTVS 3.341CC[CH]1C[CH](C)[C]2(NC1=O)O[CH](C[CH](O)[CH](C)CCC=CC=C(C)[CH]3CC=CC=C[CH](O)[CH](C)[CH](O)[CH](CCC(C)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](Cc4cccc(O)c4)C(=O)N5CCC[CH](N5)C(=O)O3)[CH](C)[CH](O)[CH]2C
OpenEye OEToolkits 1.5.0CCC1CC(C2(C(C(C(C(O2)CC(C(C)CCC=CC=C(C)C3CC=CC=CC(C(C(C(C(=O)NC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)O3)Cc5cccc(c5)O)C(C)C)CCC(=O)C)O)C)O)O)C)O)C)NC1=O)C

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SMILES CANONICAL

CACTVS 3.341CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC\C=C\C=C(/C)[C@@H]3C\C=C\C=C\[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc4cccc(O)c4)C(=O)N5CCC[C@H](N5)C(=O)O3)[C@H](C)[C@H](O)[C@@H]2C
OpenEye OEToolkits 1.5.0CC[C@H]1C[C@@H]([C@@]2([C@H]([C@H]([C@H]([C@@H](O2)C[C@@H]([C@@H](C)CC\C=C\C=C(/C)\[C@@H]3C\C=C\C=C\[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)O3)Cc5cccc(c5)O)C(C)C)CCC(=O)C)O)C)O)O)C)O)C)NC1=O)C

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InChI

InChI 1.03InChI=1S/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13+,25-16+,36-21+/t35-,37-,39-,40-,41-,43-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54+,60+/m0/s1

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InChIKey

InChI 1.03ONJZYZYZIKTIEG-CFBQITSMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-{(1E,3E,7S,8S)-9-[(2S,3R,4S,5S,6R,9S,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undec-2-yl]-8-hydroxy-1,7-dimethylnona-1,3-dien-1-yl}-10,12-dihydroxy-3-(3-hydroxybenzyl)-11-methyl-6-(1-methylethyl)-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
OpenEye OEToolkits 1.5.0(3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-[(2E,4E,8S,9S)-10-[(3S,5S,6R,8S,9R,10S,11S)-3-ethyl-10-hydroxy-5,9,11-trimethyl-2-oxo-7-oxa-1-azaspiro[5.5]undecan-8-yl]-9-hydroxy-8-methyl-deca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone

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PDB entries

Showing all 1 items

PDB-1ynd:
Structure of human cyclophilin A in complex with the novel immunosuppressant sanglifehrin A at 1.6A resolution

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