Chemical Components in the PDB

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A1ALJ : Summary

Code

A1ALJ

One-letter code

X

Molecule name

1-[11-(dipyrrometheneboron difluoride)undecanoyl]-rac-glycerol

Synonyms

[(2~{S})-2,3-bis(oxidanyl)propyl] 11-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]undecanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{S})-2,3-bis(oxidanyl)propyl] 11-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]undecanoate

Formula

C27 H41 B F2 N2 O4

Formal charge

0

Molecular weight

506.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2CCCCCCCCCCC(=O)OC[CH](O)CO
SMILES OpenEye OEToolkits 2.0.7 B1(n2c(cc(c2C(=C3[N]1=C(C=C3C)C)CCCCCCCCCCC(=O)OCC(CO)O)C)C)(F)F
Canonical SMILES CACTVS 3.385 Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2CCCCCCCCCCC(=O)OC[C@@H](O)CO
Canonical SMILES OpenEye OEToolkits 2.0.7 B1(n2c(cc(c2C(=C3[N]1=C(C=C3C)C)CCCCCCCCCCC(=O)OC[C@H](CO)O)C)C)(F)F

IUPAC InChI

InChI=1S/C27H41BF2N2O4/c1-19-15-21(3)31-26(19)24(27-20(2)16-22(4)32(27)28(31,29)30)13-11-9-7-5-6-8-10-12-14-25(35)36-18-23(34)17-33/h15-16,23,33-34H,5-14,17-18H2,1-4H3/t23-/m0/s1

IUPAC InChI key

MYLJZUQNPWUJDF-QHCPKHFHSA-N
A1ALJ

wwPDB Information

Atom count

77 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-09

Last modified at

2024-04-12

Status

Released

Obsoleted

Not Assigned