Chemical Components in the PDB

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B5O : Summary

Code

B5O

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C22 H20 F3 N3 O2

Formal charge

0

Molecular weight

415.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)[CH]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cc(CO)ccc4F)c2C1
SMILES OpenEye OEToolkits 2.0.6 CC(C)C1Cc2c(nnn2c3cc(c(c(c3)F)c4cc(ccc4F)CO)F)C(=O)C1
Canonical SMILES CACTVS 3.385 CC(C)[C@H]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cc(CO)ccc4F)c2C1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)[C@@H]1Cc2c(nnn2c3cc(c(c(c3)F)c4cc(ccc4F)CO)F)C(=O)C1

IUPAC InChI

InChI=1S/C22H20F3N3O2/c1-11(2)13-6-19-22(20(30)7-13)26-27-28(19)14-8-17(24)21(18(25)9-14)15-5-12(10-29)3-4-16(15)23/h3-5,8-9,11,13,29H,6-7,10H2,1-2H3/t13-/m1/s1

IUPAC InChI key

PDEIRWICIYOXPB-CYBMUJFWSA-N
B5O

wwPDB Information

Atom count

50 (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