BIRD-PRD_000009: Actinomycin Z3

基本情報

• 登録情報: データベース: 生物学的重要分子辞書 (BIRD) / ID: PRD_000009
• 状態: 状態: REF ONLY
• 名称: Actinomycin Z3

BIRD information

• タイプ: ポリペプチド / 抗生剤

詳細

• ACTINOMYCIN Z3 IS A BICYCLIC PEPTIDE, A MEMBER OF THE ACTINOMYCIN FAMILY. HERE, ACTINOMYCIN D IS REPRESENTED BY THE SEQUENCE (SEQRES)
• ACTINOMYCIN Z3 CONSISTS OF TWO PENTAMER RINGS LINKED BY THE CHROMOPHORE (PXZ)

• ダウンロード: Molecular definition / Chemical definition / Family definition

別称

• ACTINOMYCIN (PDB)

Annotation

• 分子機能: 抗生剤 / 情報源: Norine

由来

• Streptomyces sp. (バクテリア), Norine: NOR00237

External info

• ChemSpider: 10235519
• Norine: NOR00237
• ChEBI: 602386
• PubChem: 44583764

Family

ACTINOMYCIN

Actinomycin D / 8-Fluoro-Actinomycin D / Actinomycin X2 / Actinomycin Z3 / 7-AminoActinomycin / N8-Actinomycin D

Related structures

• 2,2'-D-bis(O-Methyltyrosinyl)-actinomycin D ethyl acetate hydrate / CCDC: POHMUU / Reference
• Actinomycin / CCDC: ZZZGQM / Reference
• Actinomycin / CCDC: ZZZGQM01 / Reference
• bis(Deoxyguanylyl-(3'-5')-deoxycytidine) actinomycin D hydrate / CCDC: BEJXET / Reference
• Actinomycin D ethanol solvate hydrate / CCDC: GIDNUC / Reference
• Actinomycin D bis(deoxyguanosine) dodecahydrate / CCDC: ACTDGU01 / PubMed / Reference
• Actinomycin D bis(deoxyguanosine) dodecahydrate / CCDC: ACTDGU10 / PubMed / Reference
• 7-Bromoactinomycin D bis(deoxyguanosine) undecahydrate / CCDC: BRAXGU / PubMed / Reference
• Actinomycin C3 / CCDC: ZZZIDA / Reference
• ACTINOMYCIN C3 / CCDC: ZZZIDA01 / Reference
• Actinomycin C(3) / CCDC: ZZZWAI / Reference
• Actinomycin C1 -deoxyguanosine complex / CCDC: QQQAWG / Reference
• Actinomycin B / CCDC: ZZZJGA / Reference
• Actinomycin X2 ethyl acetate methanol solvate / CCDC: XERQEQ / Reference

Chemical information

組成

組成式: C₆₂H₈₃ClN₁₂O₁₈ / 化学式量: 1319.845

• その他: タイプ: peptide-like

履歴

• 外部リンク: UniChem / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C2N1C(C)CC(O)C1C(=O)N(C)CC(=O)N(C)C(C(=O)OC(C)C(C(=O)NC2C(C)C)NC(=O)c3ccc(c4OC5=C(C(=O)C(N)=C(C5=Nc34)C(=O)NC6C(=O)NC(C(=O)N7C(C(=O)N(C)CC(=O)N(C)C(C(=O)OC6CCl)C)CC(=O)C7C)C(C)C)C)C)C(C)C
• CACTVS 3.370: CC(C)[CH]1NC(=O)[CH](NC(=O)c2ccc(C)c3OC4=C(C)C(=O)C(=C(C(=O)N[CH]5[CH](CCl)OC(=O)[CH](C)N(C)C(=O)CN(C)C(=O)[CH]6CC(=O)[CH](C)N6C(=O)[CH](NC5=O)C(C)C)C4=Nc23)N)[CH](C)OC(=O)[CH](C(C)C)N(C)C(=O)CN(C)C(=O)[CH]7[CH](O)C[CH](C)N7C1=O
• OpenEye OEToolkits 1.7.6: Cc1ccc(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)NC4C(OC(=O)C(N(C(=O)CN(C(=O)C5CC(=O)C(N5C(=O)C(NC4=O)C(C)C)C)C)C)C)CCl)N)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7C(CC(N7C(=O)C(NC6=O)C(C)C)C)O)C)C)C(C)C)C

SMILES CANONICAL

• CACTVS 3.370: CC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2ccc(C)c3OC4=C(C)C(=O)C(=C(C(=O)N[C@H]5[C@@H](CCl)OC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@@H]6CC(=O)[C@H](C)N6C(=O)[C@H](NC5=O)C(C)C)C4=Nc23)N)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]7[C@@H](O)C[C@H](C)N7C1=O
• OpenEye OEToolkits 1.7.6: Cc1ccc(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)N[C@H]4[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]5CC(=O)[C@@H](N5C(=O)[C@H](NC4=O)C(C)C)C)C)C)C)CCl)N)C)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7[C@H](C[C@@H](N7C(=O)[C@H](NC6=O)C(C)C)C)O)C)C)C(C)C)C

InChI

• InChI 1.03: InChI=1S/C62H83ClN12O18/c1-24(2)42-58(86)74-28(8)19-36(77)49(74)60(88)71(14)23-39(79)73(16)48(26(5)6)62(90)91-32(12)44(55(83)66-42)68-53(81)33-18-17-27(7)51-45(33)65-47-40(41(64)50(80)29(9)52(47)93-51)54(82)69-46-37(21-63)92-61(89)31(11)72(15)38(78)22-70(13)57(85)34-20-35(76)30(10)75(34)59(87)43(25(3)4)67-56(46)84/h17-18,24-26,28,30-32,34,36-37,42-44,46,48-49,77H,19-23,64H2,1-16H3,(H,66,83)(H,67,84)(H,68,81)(H,69,82)/t28-,30?,31-,32-,34-,36+,37-,42?,43+,44-,46+,48-,49-/m0/s1

InChIKey

• InChI 1.03: PLQQUUFBVCDPMY-MVDGUPMJSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-amino-N~1~-[(6S,9R,10R,13R,16R,18aS)-9-(chloromethyl)-2,5,6,16-tetramethyl-1,4,7,11,14,17-hexaoxo-13-(propan-2-yl)hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N~9~-[(6S,9S,10S,13S,16S,18R,18aS)-18-hydroxy-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxo-6,13-di(propan-2-yl)hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide
• OpenEye OEToolkits 1.7.6: 2-azanyl-N1-[(3R,6S,7S,10S,16S,19S)-7-(chloromethyl)-10,11,14,19-tetramethyl-2,5,9,12,15,18-hexakis(oxidanylidene)-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxidanylidene-N9-[(3R,6S,7R,10S,16S,17S,19S)-7,11,14,19-tetramethyl-17-oxidanyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide

PDBエントリ

全1件を表示しています

PDB-1a7z:
CRYSTAL STRUCTURE OF ACTINOMYCIN Z3