Chemical Components in the PDB

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Z74 : Summary

Code

Z74

One-letter code

X

Molecule name

N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N'-{(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]propan-2-yl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
OpenEye OEToolkits 1.7.0 N1-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-(phenylsulfonyl)piperazin-2-yl]propan-2-yl]-5-methyl-N3,N3-dipropyl-benzene-1,3-dicarboxamide

Formula

C34 H42 F2 N4 O5 S

Formal charge

0

Molecular weight

656.783 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccccc1)N2CC(NCC2)C(O)C(NC(=O)c3cc(cc(C(=O)N(CCC)CCC)c3)C)Cc4cc(F)cc(F)c4
SMILES CACTVS 3.370 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)[CH]3CN(CCN3)[S](=O)(=O)c4ccccc4
SMILES OpenEye OEToolkits 1.7.0 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(C3CN(CCN3)S(=O)(=O)c4ccccc4)O)C
Canonical SMILES CACTVS 3.370 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3CN(CCN3)[S](=O)(=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H]([C@H]3C[N@](CCN3)S(=O)(=O)c4ccccc4)O)C

IUPAC InChI

InChI=1S/C34H42F2N4O5S/c1-4-12-39(13-5-2)34(43)26-16-23(3)15-25(20-26)33(42)38-30(19-24-17-27(35)21-28(36)18-24)32(41)31-22-40(14-11-37-31)46(44,45)29-9-7-6-8-10-29/h6-10,15-18,20-21,30-32,37,41H,4-5,11-14,19,22H2,1-3H3,(H,38,42)/t30-,31+,32-/m0/s1

IUPAC InChI key

KDRUCCZCGHVXGH-QAXCHELISA-N
Z74

wwPDB Information

Atom count

88 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned