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- ChemComp-D1S: (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino)propyl]am... -

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Basic information

EntryDatabase: PDB chemical components / ID: D1S
NameName: (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino)propyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

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Chemical information

Composition
Formula: C33H50N4O8 / Number of atoms: 95 / Formula weight: 630.772 / Formal charge: 0
Others

3q5j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D1S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3Q5J
History
Create componentDec 29, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / ZINC / 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 12.01O=C1C(NCCCN(C)C)=C2C(=O)C(=C1)NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C
CACTVS 3.370CO[CH]1C[CH](C)CC2=C(NCCCN(C)C)C(=O)C=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(=C[CH](C)[CH]1O)C)C)C2=O
OpenEye OEToolkits 1.7.0CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCN(C)C)C)OC)OC(=O)N)C)C)O)OC

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SMILES CANONICAL

CACTVS 3.370CO[C@H]1C[C@H](C)CC2=C(NCCCN(C)C)C(=O)C=C(NC(=O)C(=C\C=C/[C@H](OC)[C@@H](OC(N)=O)C(=C/[C@H](C)[C@H]1O)/C)\C)C2=O
OpenEye OEToolkits 1.7.0C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC

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InChI

InChI 1.03InChI=1S/C33H50N4O8/c1-19-15-23-28(35-13-10-14-37(5)6)25(38)18-24(30(23)40)36-32(41)20(2)11-9-12-26(43-7)31(45-33(34)42)22(4)17-21(3)29(39)27(16-19)44-8/h9,11-12,17-19,21,26-27,29,31,35,39H,10,13-16H2,1-8H3,(H2,34,42)(H,36,41)/b12-9-,20-11+,22-17+/t19-,21+,26+,27+,29-,31+/m1/s1

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InChIKey

InChI 1.03UNPSMUMJWYZQHC-CYVBNFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino)propyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
OpenEye OEToolkits 1.7.0[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[3-(dimethylamino)propylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

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PDB entries

Showing all 1 items

PDB-3q5j:
Crystal structure of the amino-terminal domain of HSP90 from Leishmania major, LMJF33.0312:M1-K213 in the presence of 17-DMAP-geldanamycin

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