Chemical Components in the PDB

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25S : Summary

Code

25S

One-letter code

X

Molecule name

(R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 Nalpha-{4-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide
OpenEye OEToolkits 1.7.6 4-[4-[3,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide

Formula

C33 H29 F3 N6 O2

Formal charge

0

Molecular weight

598.618 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c2cc(F)c(F)cc2)CC3)cc4F)Cc6c5ccccc5nc6
SMILES CACTVS 3.385 Fc1ccc(cc1F)N2CCN(CC2)c3ccc(C(=O)N[CH](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(c(c6)F)F
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1F)N2CCN(CC2)c3ccc(C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(c(c6)F)F

IUPAC InChI

InChI=1S/C33H29F3N6O2/c34-27-8-6-24(19-29(27)36)42-15-13-41(14-16-42)23-5-7-26(28(35)18-23)32(43)40-31(33(44)39-22-9-11-37-12-10-22)17-21-20-38-30-4-2-1-3-25(21)30/h1-12,18-20,31,38H,13-17H2,(H,40,43)(H,37,39,44)/t31-/m1/s1

IUPAC InChI key

UJJHTUJDTNONGY-WJOKGBTCSA-N
25S

wwPDB Information

Atom count

73 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-23

Last modified at

2014-08-15

Status

Released

Obsoleted

Not Assigned