Chemical Components in the PDB

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OFH : Summary

Code

OFH

One-letter code

X

Molecule name

(4R)-4-[(2-chloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}phenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-4-[(2-chloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}phenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide
OpenEye OEToolkits 1.7.6 (2S,4R)-4-[2-chloranyl-4-[(2S)-1,1,1-tris(fluoranyl)propan-2-yl]oxy-phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide

Formula

C23 H24 Cl F6 N3 O5 S

Formal charge

0

Molecular weight

603.962 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(OC(C)C(F)(F)F)cc1Cl)C4CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C3(C(F)(F)F)CC3)C4
SMILES CACTVS 3.370 C[CH](Oc1ccc(c(Cl)c1)[S](=O)(=O)[CH]2C[CH](N(C2)C(=O)C3(CC3)C(F)(F)F)C(=O)NC4(CC4)C=N)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 CC(C(F)(F)F)Oc1ccc(c(c1)Cl)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3)C(F)(F)F)C(=O)NC4(CC4)C=N
Canonical SMILES CACTVS 3.370 C[C@H](Oc1ccc(c(Cl)c1)[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)C(F)(F)F)C(=O)NC4(CC4)C=N)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)C(F)(F)F)S(=O)(=O)c4ccc(cc4Cl)O[C@@H](C)C(F)(F)F

IUPAC InChI

InChI=1S/C23H24ClF6N3O5S/c1-12(22(25,26)27)38-13-2-3-17(15(24)8-13)39(36,37)14-9-16(18(34)32-20(11-31)4-5-20)33(10-14)19(35)21(6-7-21)23(28,29)30/h2-3,8,11-12,14,16,31H,4-7,9-10H2,1H3,(H,32,34)/b31-11+/t12-,14+,16-/m0/s1

IUPAC InChI key

FXRUMLCPKBCVCA-YDWYZIHQSA-N
OFH

wwPDB Information

Atom count

63 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-28

Last modified at

2014-06-06

Status

Released

Obsoleted

Not Assigned