ChemComp-OZY: (1R,2R,3S,4R,6S)-4,6-diamino-2-[(3-O-{2-amino-2,6-dideoxy-6-[({3-...

Basic information

• Entry: Database: PDB chemical components / ID: OZY
• Name: Name: (1R,2R,3S,4R,6S)-4,6-diamino-2-[(3-O-{2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranosyl}-beta-D-ribofuranosyl)oxy]-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside

Chemical information

Composition

Formula: C₃₁H₅₆N₇O₁₈P / Number of atoms: 113 / Formula weight: 845.786 / Formal charge: 0

Others

6cbm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OZY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CBM

History

Create component	Feb 6, 2018
Initial release	Feb 21, 2018

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=P(O)(O)OCc1cnc(c(c1CNCC2C(O)C(C(C(O2)OC3C(CO)OC(C3O)OC5C(OC4C(C(C(C(O4)CN)O)O)N)C(N)CC(C5O)N)N)O)O)C
• CACTVS 3.385: Cc1ncc(CO[P](O)(O)=O)c(CNC[CH]2O[CH](O[CH]3[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](N)C[CH](N)[CH]4O[CH]5O[CH](CN)[CH](O)[CH](O)[CH]5N)[CH](N)[CH](O)[CH]2O)c1O
• OpenEye OEToolkits 2.0.6: Cc1c(c(c(cn1)COP(=O)(O)O)CNCC2C(C(C(C(O2)OC3C(OC(C3O)OC4C(C(CC(C4OC5C(C(C(C(O5)CN)O)O)N)N)N)O)CO)N)O)O)O

SMILES CANONICAL

• CACTVS 3.385: Cc1ncc(CO[P](O)(O)=O)c(CNC[C@H]2O[C@H](O[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO)O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]5O[C@H](CN)[C@@H](O)[C@H](O)[C@H]5N)[C@H](N)[C@@H](O)[C@@H]2O)c1O
• OpenEye OEToolkits 2.0.6: Cc1c(c(c(cn1)COP(=O)(O)O)CNC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@@H](C[C@@H]([C@H]4O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CN)O)O)N)N)N)O)CO)N)O)O)O

InChI

• InChI 1.03: InChI=1S/C31H56N7O18P/c1-9-19(40)11(10(4-38-9)8-50-57(47,48)49)5-37-6-15-22(43)24(45)18(36)30(52-15)55-27-16(7-39)53-31(25(27)46)56-28-20(41)12(33)2-13(34)26(28)54-29-17(35)23(44)21(42)14(3-32)51-29/h4,12-18,20-31,37,39-46H,2-3,5-8,32-36H2,1H3,(H2,47,48,49)/t12-,13+,14-,15-,16-,17-,18-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1

InChIKey

• InChI 1.03: XKWYFXMYGMVOPV-AWIIFLAXSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1R,2R,3S,4R,6S)-4,6-diamino-2-[(3-O-{2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranosyl}-beta-D-ribofuranosyl)oxy]-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
• OpenEye OEToolkits 2.0.6: [4-[[[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{S})-5-[(1~{R},2~{R},3~{S},5~{R},6~{S})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(azanyl)-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-5-azanyl-3,4-bis(oxidanyl)oxan-2-yl]methylamino]methyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

PDB entries

Showing all 2 items

PDB-6cbm:
x-ray structure of NeoB from streptomyces fradiae in complex with PLP and neomycin (as the external aldimine) at pH 9

PDB-6cbn:
x-ray structure of NeoB from streptomyces fradiae in complex with PLP and neomycin (as the external aldimine) at pH 7.5