Chemical Components in the PDB

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BA1 : Summary

Code

BA1

One-letter code

X

Molecule name

BALANOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[2,6-dihydroxy-4-({[(3R,4R)-3-{[(4-hydroxyphenyl)carbonyl]amino}azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
OpenEye OEToolkits 1.5.0 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxyphenyl)carbonylamino]azepan-4-yl]oxycarbonyl-phenyl]carbonyl-3-hydroxy-benzoic acid

Formula

C28 H26 N2 O10

Formal charge

0

Molecular weight

550.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)cc3
SMILES CACTVS 3.341 OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[CH]3CCCNC[CH]3NC(=O)c4ccc(O)cc4
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)OC3CCCNCC3NC(=O)c4ccc(cc4)O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccc(O)cc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccc(cc4)O)O)C(=O)O

IUPAC InChI

InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1

IUPAC InChI key

XYUFCXJZFZPEJD-XMSQKQJNSA-N
BA1

wwPDB Information

Atom count

66 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned