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B1L : Summary

Code

B1L

One-letter code

X

Molecule name

3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-HYDROXYBENZOATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4R)-3-{[(4-hydroxyphenyl)carbonyl]amino}azepan-4-yl 4-hydroxybenzoate
OpenEye OEToolkits 1.5.0 [(3R,4R)-3-[(4-hydroxyphenyl)carbonylamino]azepan-4-yl] 4-hydroxybenzoate

Formula

C20 H22 N2 O5

Formal charge

0

Molecular weight

370.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC2CCCNCC2NC(=O)c1ccc(O)cc1)c3ccc(O)cc3
SMILES CACTVS 3.341 Oc1ccc(cc1)C(=O)N[CH]2CNCCC[CH]2OC(=O)c3ccc(O)cc3
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)NC2CNCCCC2OC(=O)c3ccc(cc3)O)O
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(cc3)O)O

IUPAC InChI

InChI=1S/C20H22N2O5/c23-15-7-3-13(4-8-15)19(25)22-17-12-21-11-1-2-18(17)27-20(26)14-5-9-16(24)10-6-14/h3-10,17-18,21,23-24H,1-2,11-12H2,(H,22,25)/t17-,18-/m1/s1

IUPAC InChI key

FZJQHARRQUNVGZ-QZTJIDSGSA-N
B1L

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned