ChemComp-3L9: Montbretin A

Basic information

• Entry: Database: PDB chemical components / ID: 3L9
• Name: Name: Montbretin A; Synonyms: 2-(4-{[4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-xylopyranosyl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranoside

Chemical information

Composition

Formula: C₅₃H₆₄O₃₃ / Number of atoms: 150 / Formula weight: 1229.055 / Formal charge: 0

Others

4w93

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3L9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4W93

History

Create component	Sep 12, 2014
Initial release	Jul 15, 2015
Modify synonyms	Mar 13, 2021

• External links: UniChem / ChemSpider / LipidMaps / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(OCC8OC(OC6C(O)C(O)C(OC6OC=1C(=O)c5c(O)cc(O)cc5OC=1c4cc(O)c(OC3OCC(OC2OC(C)C(O)C(O)C2O)C(O)C3O)c(O)c4)C)C(OC7OC(CO)C(O)C(O)C7O)C(O)C8O)\C=C\c9ccc(O)c(O)c9
• CACTVS 3.385: C[CH]1O[CH](O[CH]2CO[CH](Oc3c(O)cc(cc3O)C4=C(O[CH]5O[CH](C)[CH](O)[CH](O)[CH]5O[CH]6O[CH](COC(=O)C=Cc7ccc(O)c(O)c7)[CH](O)[CH](O)[CH]6O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)C(=O)c9c(O)cc(O)cc9O4)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.9.2: CC1C(C(C(C(O1)OC2COC(C(C2O)O)Oc3c(cc(cc3O)C4=C(C(=O)c5c(cc(cc5O4)O)O)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)COC(=O)C=Cc8ccc(c(c8)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](Oc3c(O)cc(cc3O)C4=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O[C@@H]6O[C@H](COC(=O)\C=C\c7ccc(O)c(O)c7)[C@@H](O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)c9c(O)cc(O)cc9O4)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
• OpenEye OEToolkits 1.9.2: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)Oc3c(cc(cc3O)C4=C(C(=O)c5c(cc(cc5O4)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)/C=C/c8ccc(c(c8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C53H64O33/c1-15-31(62)37(68)42(73)50(77-15)81-28-14-76-49(41(72)35(28)66)83-45-23(59)8-18(9-24(45)60)44-46(36(67)30-22(58)10-19(55)11-25(30)79-44)84-52-47(39(70)32(63)16(2)78-52)86-53-48(85-51-43(74)38(69)33(64)26(12-54)80-51)40(71)34(65)27(82-53)13-75-29(61)6-4-17-3-5-20(56)21(57)7-17/h3-11,15-16,26-28,31-35,37-43,47-60,62-66,68-74H,12-14H2,1-2H3/b6-4+/t15-,16-,26+,27+,28+,31-,32-,33+,34+,35-,37+,38-,39+,40-,41+,42+,43+,47+,48+,49-,50-,51-,52-,53-/m0/s1

InChIKey

• InChI 1.03: FHVDXUPJFGRQLV-OWPXYNISSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-(4-{[4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-xylopyranosyl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranoside
• OpenEye OEToolkits 1.9.2: [(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6S)-6-methyl-2-[2-[4-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate

PDB entries

Showing all 1 items

PDB-4w93:
Human pancreatic alpha-amylase in complex with montbretin A