Chemical Components in the PDB

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ROM : Summary

Code

ROM

One-letter code

X

Molecule name

C-1027 AROMATIZED CHROMOPHORE

Systematic names

ProgramVersionName
ACDLabs 10.04 (6S,11R,18aR,18bR)-21-chloro-18a-{[4,6-dideoxy-4-(dimethylamino)-5-methyl-beta-D-allopyranosyl]oxy}-3-hydroxy-11-{[(7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)carbonyl]oxy}-8-oxo-7,8,10,11,18a,18b-hexahydro-6H-2,5-etheno-12,15-(metheno)pentaleno[1,2-b][1,9]dioxacyclohexadecin-6-aminium

Formula

C43 H45 Cl N3 O13

Formal charge

1

Molecular weight

847.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2C(\Oc1cc(OC)cc(c1N2)C(=O)OC6c8cc7C4=CC=CC4(OC3OC(C(N(C)C)C(O)C3O)(C)C)C(Oc5c(O)cc(cc5Cl)C([NH3+])CC(=O)OC6)c7cc8)=C
SMILES CACTVS 3.341 COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[CH]3COC(=O)C[CH]([NH3+])c4cc(O)c(O[CH]5c6ccc3cc6C7=CC=C[C]57O[CH]8OC(C)(C)[CH]([CH](O)[CH]8O)N(C)C)c(Cl)c4
SMILES OpenEye OEToolkits 1.5.0 CC1(C(C(C(C(O1)OC23C=CC=C2c4cc5ccc4C3Oc6c(cc(cc6Cl)C(CC(=O)OCC5OC(=O)c7cc(cc8c7NC(=O)C(=C)O8)OC)[NH3+])O)O)O)N(C)C)C
Canonical SMILES CACTVS 3.341 COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4cc(O)c(O[C@@H]5c6ccc3cc6C7=CC=C[C@]57O[C@@H]8OC(C)(C)[C@H]([C@@H](O)[C@H]8O)N(C)C)c(Cl)c4
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1([C@H]([C@H]([C@H]([C@@H](O1)O[C@]23C=CC=C2c4cc5ccc4[C@H]3Oc6c(cc(cc6Cl)[C@H](CC(=O)OC[C@@H]5OC(=O)c7cc(cc8c7NC(=O)C(=C)O8)OC)[NH3+])O)O)O)N(C)C)C

IUPAC InChI

InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+1/t28-,31-,34-,35+,37-,38+,41-,43+/m0/s1

IUPAC InChI key

SAWXMTQYIIZWNU-RGEBLUSTSA-O
ROM

wwPDB Information

Atom count

105 (60 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-02-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned