Chemical Components in the PDB

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ZF7 : Summary

Code

ZF7

One-letter code

X

Molecule name

(1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid

Synonyms

BIO-32546

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{R},5~{S})-8-[(1~{S})-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxy-naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

Formula

C28 H31 F6 N O3

Formal charge

0

Molecular weight

543.541 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)C1CCC(CC1)Oc1ccc2ccc(cc2c1C(F)(F)F)C(C)N1C2CC(CC1CC2)C(=O)O
SMILES CACTVS 3.385 C[CH](N1[CH]2CC[CH]1C[CH](C2)C(O)=O)c3ccc4ccc(O[CH]5CC[CH](CC5)C(F)(F)F)c(c4c3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccc2ccc(c(c2c1)C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4C5CCC4CC(C5)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@H](N1[C@@H]2CC[C@H]1C[C@H](C2)C(O)=O)c3ccc4ccc(O[C@@H]5CC[C@@H](CC5)C(F)(F)F)c(c4c3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1ccc2ccc(c(c2c1)C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4[C@@H]5CC[C@H]4CC(C5)C(=O)O

IUPAC InChI

InChI=1S/C28H31F6NO3/c1-15(35-20-7-8-21(35)13-18(12-20)26(36)37)17-3-2-16-4-11-24(25(23(16)14-17)28(32,33)34)38-22-9-5-19(6-10-22)27(29,30)31/h2-4,11,14-15,18-22H,5-10,12-13H2,1H3,(H,36,37)/t15-,18-,19-,20+,21-,22+/m0/s1

IUPAC InChI key

PZASAAIJIFDWSB-CUWQMCGTSA-N
ZF7

wwPDB Information

Atom count

69 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-16

Last modified at

2022-04-08

Status

Released

Obsoleted

Not Assigned