Chemical Components in the PDB

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D5C : Summary

Code

D5C

One-letter code

X

Molecule name

N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-3'-(trifluoromethyl)biphenyl-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-3'-(trifluoromethyl)biphenyl-4-carboxamide
OpenEye OEToolkits 1.7.6 N-[(3R)-3-azanyl-4-[2,4,5-tris(fluoranyl)phenyl]butyl]-4-[3-(trifluoromethyl)phenyl]benzamide

Formula

C24 H20 F6 N2 O

Formal charge

0

Molecular weight

466.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(c(F)cc1F)CC(N)CCNC(=O)c3ccc(c2cccc(c2)C(F)(F)F)cc3
SMILES CACTVS 3.370 N[CH](CCNC(=O)c1ccc(cc1)c2cccc(c2)C(F)(F)F)Cc3cc(F)c(F)cc3F
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)C(=O)NCCC(Cc3cc(c(cc3F)F)F)N
Canonical SMILES CACTVS 3.370 N[C@@H](CCNC(=O)c1ccc(cc1)c2cccc(c2)C(F)(F)F)Cc3cc(F)c(F)cc3F
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)C(=O)NCC[C@@H](Cc3cc(c(cc3F)F)F)N

IUPAC InChI

InChI=1S/C24H20F6N2O/c25-20-13-22(27)21(26)12-17(20)11-19(31)8-9-32-23(33)15-6-4-14(5-7-15)16-2-1-3-18(10-16)24(28,29)30/h1-7,10,12-13,19H,8-9,11,31H2,(H,32,33)/t19-/m0/s1

IUPAC InChI key

UPWUIPKOGKXOGK-IBGZPJMESA-N
D5C

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-21

Last modified at

2013-02-22

Status

Released

Obsoleted

Not Assigned