Chemical Components in the PDB

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B5X : Summary

Code

B5X

One-letter code

X

Molecule name

(6R)-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (6~{R})-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5~{H}-benzotriazol-4-one

Formula

C23 H24 F2 N4 O

Formal charge

0

Molecular weight

410.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)[CH]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cccc(c4)N(C)C)c2C1
SMILES OpenEye OEToolkits 2.0.6 CC(C)C1Cc2c(nnn2c3cc(c(c(c3)F)c4cccc(c4)N(C)C)F)C(=O)C1
Canonical SMILES CACTVS 3.385 CC(C)[C@H]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cccc(c4)N(C)C)c2C1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)[C@@H]1Cc2c(nnn2c3cc(c(c(c3)F)c4cccc(c4)N(C)C)F)C(=O)C1

IUPAC InChI

InChI=1S/C23H24F2N4O/c1-13(2)15-9-20-23(21(30)10-15)26-27-29(20)17-11-18(24)22(19(25)12-17)14-6-5-7-16(8-14)28(3)4/h5-8,11-13,15H,9-10H2,1-4H3/t15-/m1/s1

IUPAC InChI key

XGSICBDUCCZAFB-OAHLLOKOSA-N
B5X

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-17

Last modified at

2019-08-16

Status

Released

Obsoleted

Not Assigned