ChemComp-BV8: 3-[[(~{Z})-~{C}-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{...

Basic information

• Entry: Database: PDB chemical components / ID: BV8
• Name: Name: 3-[[(~{Z})-~{C}-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]sulfanyl-~{N}-[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]carbonimidoyl]amino]propanoic acid

Chemical information

Composition

Formula: C₄₇H₆₃N₁₁O₁₉P₂S / Number of atoms: 143 / Formula weight: 1180.078 / Formal charge: 0

Others

6eqs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BV8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EQS

History

Create component	Oct 15, 2017
Initial release	Nov 1, 2017

• External links: UniChem / ChemSpider / PubChem / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: CC(C)NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCCN=C(NCCC(O)=O)S[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O)NC(=O)OCc7ccccc7
• OpenEye OEToolkits 2.0.6: CC(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(CCCCN=C(NCCC(=O)O)SC3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)NC(=O)OCc7ccccc7

SMILES CANONICAL

• CACTVS 3.385: CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN=C(NCCC(O)=O)S[C@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O)NC(=O)OCc7ccccc7
• OpenEye OEToolkits 2.0.6: CC(C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCCC/N=C(/NCCC(=O)O)\S[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)NC(=O)OCc7ccccc7

InChI

• InChI 1.03: InChI=1S/C47H63N11O19P2S/c1-25(2)55-43(66)31(18-27-19-51-29-13-7-6-12-28(27)29)56-42(65)30(57-47(67)72-20-26-10-4-3-5-11-26)14-8-9-16-49-46(50-17-15-34(59)60)80-45-39(64)37(62)33(76-45)22-74-79(70,71)77-78(68,69)73-21-32-36(61)38(63)44(75-32)58-24-54-35-40(48)52-23-53-41(35)58/h3-7,10-13,19,23-25,30-33,36-39,44-45,51,61-64H,8-9,14-18,20-22H2,1-2H3,(H,49,50)(H,55,66)(H,56,65)(H,57,67)(H,59,60)(H,68,69)(H,70,71)(H2,48,52,53)/t30-,31-,32+,33+,36+,37+,38+,39+,44+,45+/m0/s1

InChIKey

• InChI 1.03: GGZPCSBRGOFORP-PVLZSEPSSA-N

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.6: 3-[[(~{Z})-~{C}-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]sulfanyl-~{N}-[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]carbonimidoyl]amino]propanoic acid

PDB entries

Showing all 2 items

PDB-6eo0:
Zebrafish Sirt5 in complex with stalled peptidylimidate and bicyclic intermediate of inhibitory compound 29

PDB-6eqs:
Human Sirt5 in complex with stalled peptidylimidate intermediate of inhibitory compound 29