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- ChemComp-YS7: (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamin... -

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Basic information

EntryDatabase: PDB chemical components / ID: YS7
NameName: (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl] ...Name: (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-erythro-hexopyranoside

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Chemical information

Composition
Formula: C27H49N6O12P / Number of atoms: 95 / Formula weight: 680.685 / Formal charge: 0
Others

7lld

Type: non-polymer / PDB classification: HETAIN / Three letter code: YS7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LLD
History
Create componentMar 30, 2021
Initial releaseSep 22, 2021
External linksUniChem / ChemSpider / PubChem / 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=P(O)(O)OCc1cnc(C)c(O)c1CNCC1CCC(N)C(O1)OC1C(O)C(OC2OCC(C)(O)C(NC)C2O)C(N)CC1N
CACTVS 3.385CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CC[CH]3N)CNCc4c(O)c(C)ncc4CO[P](O)(O)=O)[CH]2O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNCC2CCC(C(O2)OC3C(CC(C(C3O)OC4C(C(C(CO4)(C)O)NC)O)N)N)N)O

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SMILES CANONICAL

CACTVS 3.385CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@@H](CC[C@H]3N)CNCc4c(O)c(C)ncc4CO[P](O)(O)=O)[C@@H]2O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC[C@@H]2CC[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O[C@@H]4[C@@H]([C@H]([C@@](CO4)(C)O)NC)O)N)N)N)O

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InChI

InChI 1.03InChI=1S/C27H49N6O12P/c1-12-19(34)15(13(7-33-12)10-42-46(38,39)40)9-32-8-14-4-5-16(28)25(43-14)44-22-17(29)6-18(30)23(20(22)35)45-26-21(36)24(31-3)27(2,37)11-41-26/h7,14,16-18,20-26,31-32,34-37H,4-6,8-11,28-30H2,1-3H3,(H2,38,39,40)/t14-,16+,17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m0/s1

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InChIKey

InChI 1.03RIDGEVUBNCTQEZ-IXQBVWJDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-erythro-hexopyranoside
OpenEye OEToolkits 2.0.7[4-[[[(2~{S},5~{R},6~{R})-5-azanyl-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-3-[(2~{R},3~{R},4~{R},5~{R})-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-oxan-2-yl]methylamino]methyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-7lld:
Crystal structure of GenB4 in complex with external aldimine of PLP-sisomicin

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