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- ChemComp-O8D: (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: O8D
NameName: (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine- ...Name: (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone

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Chemical information

Composition
Formula: C30H39N3O7 / Number of atoms: 79 / Formula weight: 553.647 / Formal charge: 0
Others

6pch

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O8D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PCH
History
Create componentJun 18, 2019
Initial releaseJun 17, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01C2(CC(Cc1nc(co1)C(N3C(C(OC(C(C)C)C(C=CC(=O)NCC=CC(=C2)C)C/C=C)=O)CCC3)=O)=O)O
CACTVS 3.385CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1CC=C)n3
OpenEye OEToolkits 2.0.7CC1=CC(CC(=O)Cc2nc(co2)C(=O)N3CCCC3C(=O)OC(C(C=CC(=O)NCC=C1)CC=C)C(C)C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1CC=C)n3
OpenEye OEToolkits 2.0.7C/C/1=C\[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC\C=C1)CC=C)C(C)C)O

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InChI

InChI 1.03InChI=1S/C30H39N3O7/c1-5-8-21-11-12-26(36)31-13-6-9-20(4)15-22(34)16-23(35)17-27-32-24(18-39-27)29(37)33-14-7-10-25(33)30(38)40-28(21)19(2)3/h5-6,9,11-12,15,18-19,21-22,25,28,34H,1,7-8,10,13-14,16-17H2,2-4H3,(H,31,36)/b9-6+,12-11+,20-15+/t21-,22-,25-,28-/m1/s1

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InChIKey

InChI 1.03KIBQNEPECLKTQL-NJRJPMQWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone
OpenEye OEToolkits 2.0.7(7~{R},10~{R},11~{R},12~{E},17~{E},19~{E},21~{S})-19-methyl-21-oxidanyl-10-propan-2-yl-11-prop-2-enyl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone

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PDB entries

Showing all 1 items

PDB-6pch:
E. coli 50S ribosome bound to compound 21

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