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- ChemComp-I60: [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{E})-[(3~{a}~{S},7~{R},7~{a... -

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Basic information

EntryDatabase: PDB chemical components / ID: I60
NameName: [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{E})-[(3~{a}~{S},7~{R},7~{a}~{S})-7-oxidanyl-4-oxidanylidene-3,3~{a},5,6,7,7~{a}-hexahydro-1~{H}-imidazo[4,5-c]pyridin-2-ylidene]amino]-5-(4- ...Name: [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{E})-[(3~{a}~{S},7~{R},7~{a}~{S})-7-oxidanyl-4-oxidanylidene-3,3~{a},5,6,7,7~{a}-hexahydro-1~{H}-imidazo[4,5-c]pyridin-2-ylidene]amino]-5-(4-azanylbutanoylamino)-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl] carbamate

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Chemical information

Composition
Formula: C17H29N7O8 / Number of atoms: 61 / Formula weight: 459.454 / Formal charge: 0
Others

7xxm

Type: non-polymer / PDB classification: HETAIN / Three letter code: I60 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XXM
History
Create componentJun 10, 2022
Initial releaseMay 31, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385NCCCC(=O)N[CH]1[CH](O)[CH](OC(N)=O)[CH](CO)O[CH]1N=C2N[CH]3[CH](O)CNC(=O)[CH]3N2
OpenEye OEToolkits 2.0.7C1C(C2C(C(=O)N1)NC(=NC3C(C(C(C(O3)CO)OC(=O)N)O)NC(=O)CCCN)N2)O

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SMILES CANONICAL

CACTVS 3.385NCCCC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1N=C2N[C@@H]3[C@H](O)CNC(=O)[C@H]3N2
OpenEye OEToolkits 2.0.7C1[C@H]([C@@H]2[C@@H](C(=O)N1)N/C(=N/[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)CCCN)/N2)O

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InChI

InChI 1.03InChI=1S/C17H29N7O8/c18-3-1-2-8(27)21-11-12(28)13(32-16(19)30)7(5-25)31-15(11)24-17-22-9-6(26)4-20-14(29)10(9)23-17/h6-7,9-13,15,25-26,28H,1-5,18H2,(H2,19,30)(H,20,29)(H,21,27)(H2,22,23,24)/t6-,7-,9-,10+,11-,12+,13+,15-/m1/s1

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InChIKey

InChI 1.03UHTCYHBBFSVFGP-JUFPZOJRSA-N

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PDB entries

Showing all 1 items

PDB-7xxm:
Orf1-glycine-4-aminobutylthricin complex

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