Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

T9H : Summary

Code

T9H

One-letter code

X

Molecule name

2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 Nalpha-{2-fluoro-4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]benzoyl}-N-pyridin-4-yl-D-tryptophanamide
OpenEye OEToolkits 1.9.2 2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide

Formula

C31 H29 F N6 O4 S2

Formal charge

0

Molecular weight

632.728 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N5CCN(c4ccc(C(=O)NC(C(=O)Nc1ccncc1)Cc3c2ccccc2nc3)c(F)c4)CC5)c6sccc6
SMILES CACTVS 3.385 Fc1cc(ccc1C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)[S](=O)(=O)c6sccc6
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)S(=O)(=O)c6cccs6
Canonical SMILES CACTVS 3.385 Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)[S](=O)(=O)c6sccc6
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)S(=O)(=O)c6cccs6

IUPAC InChI

InChI=1S/C31H29FN6O4S2/c32-26-19-23(37-13-15-38(16-14-37)44(41,42)29-6-3-17-43-29)7-8-25(26)30(39)36-28(31(40)35-22-9-11-33-12-10-22)18-21-20-34-27-5-2-1-4-24(21)27/h1-12,17,19-20,28,34H,13-16,18H2,(H,36,39)(H,33,35,40)/t28-/m1/s1

IUPAC InChI key

NWMLUXULVUDWBD-MUUNZHRXSA-N
T9H

wwPDB Information

Atom count

73 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-08

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned