Chemical Components in the PDB

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U6D : Summary

Code

U6D

One-letter code

X

Molecule name

(1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
OpenEye OEToolkits 2.0.7 (1~{R},3~{R})-1-[2,6-bis(fluoranyl)-4-[2-[3-(fluoranylmethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoranyl-2-methyl-propyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

Formula

C28 H33 F4 N3 O

Formal charge

0

Molecular weight

503.575 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C5c1c(nc2c1cccc2)C(c4c(cc(OCCN3CC(CF)C3)cc4F)F)N(CC(F)(C)C)C5C
SMILES CACTVS 3.385 C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(C)(C)F)c4c(F)cc(OCCN5CC(CF)C5)cc4F
SMILES OpenEye OEToolkits 2.0.7 CC1Cc2c3ccccc3[nH]c2C(N1CC(C)(C)F)c4c(cc(cc4F)OCCN5CC(C5)CF)F
Canonical SMILES CACTVS 3.385 C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c4c(F)cc(OCCN5CC(CF)C5)cc4F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1CC(C)(C)F)c4c(cc(cc4F)OCCN5CC(C5)CF)F

IUPAC InChI

InChI=1S/C28H33F4N3O/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)11-19(12-23(25)31)36-9-8-34-14-18(13-29)15-34/h4-7,11-12,17-18,27,33H,8-10,13-16H2,1-3H3/t17-,27-/m1/s1

IUPAC InChI key

YENNSFZGAPUOQB-XGCWNURASA-N
U6D

wwPDB Information

Atom count

69 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-27

Last modified at

2020-06-26

Status

Released

Obsoleted

Not Assigned