ChemComp-3YI: (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-formyl-5,6,9,1...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 3YI
• 名称: 名称: (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-formyl-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptam; 別称: 3-formyl rifamycin SV

Chemical information

組成

組成式: C₃₈H₄₇NO₁₃ / 原子数: 99 / 化学式量: 725.779 / 形式電荷: 0

その他

6bef

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 3YI / 理論座標の詳細: Corina / モデル座標のPDB-ID: 6BEF

履歴

作成	2017年10月26日
公開	2018年7月18日
Modify synonyms	2020年6月5日

• 外部リンク: UniChem / ChemSpider / ChEMBL / ChemicalBook / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: c1(c4c(O)c(c3OC2(OC=CC(OC)C(C(OC(=O)C)C(C(O)C(C(O)C(C=CC=C(C(Nc1c(c(O)c4c3C2=O)C=O)=O)C)C)C)C)C)C)C)O
• CACTVS 3.385: CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C)c(C=O)c(O)c4c3C2=O
• OpenEye OEToolkits 2.0.6: Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)Nc(c2O)c(c3O)C=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O

SMILES CANONICAL

• CACTVS 3.385: CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)c(C=O)c(O)c4c3C2=O
• OpenEye OEToolkits 2.0.6: Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)Nc(c2O)c(c3O)C=O)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O

InChI

• InChI 1.03: InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1

InChIKey

• InChI 1.03: BBNQHOMJRFAQBN-UPZFVJMDSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-formyl-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
• OpenEye OEToolkits 2.0.6: [(4~{Z},6~{E},8~{S},9~{S},10~{R},11~{R},12~{R},13~{S},14~{R},15~{S},16~{E},19~{S})-24-methanoyl-15-methoxy-4,8,10,12,14,19,28-heptamethyl-9,11,23,25,27-pentakis(oxidanyl)-3,20-bis(oxidanylidene)-18,30-dioxa-2-azatetracyclo[17.6.5.0^{21,29}.0^{22,26}]triaconta-1(24),4,6,16,21(29),22,25,27-octaen-13-yl] ethanoate

PDBエントリ

全5件を表示しています

PDB-6bef:
Crystal structure of VACV D13 in complex with 3-formyl rifamycin SV

PDB-6zo7:
3-Formylrifamycin SV binding to the access pocket of AcrB-G619P L and T protomer

PDB-6zob:
3-Formylrifamycin SV binding to the access pocket of AcrB L protomer

PDB-6zoc:
Erythromycin binding to the access pocket of AcrB-G616P L protomer and 3-formylrifamycin SV binding to the access pocket of AcrB-G616P T protomer

PDB-6zoh:
3-Formylrifamycin SV binding to the access pocket of AcrB-G619P_G621P L and T protomers