Chemical Components in the PDB

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TDV : Summary

Code

TDV

One-letter code

X

Molecule name

1-[(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-4-phenyl-butan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2S,4S)-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
OpenEye OEToolkits 1.9.2 1-[(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-4-phenyl-butan-1-one

Formula

C27 H30 F N5 O2

Formal charge

0

Molecular weight

475.558 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc5ccc(c1nnn(c1)C4CN(C(=O)CCCc2ccccc2)C(C(=O)N3CCCC3)C4)cc5
SMILES CACTVS 3.385 Fc1ccc(cc1)c2cn(nn2)[CH]3C[CH](N(C3)C(=O)CCCc4ccccc4)C(=O)N5CCCC5
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CCCC(=O)N2CC(CC2C(=O)N3CCCC3)n4cc(nn4)c5ccc(cc5)F
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1)c2cn(nn2)[C@H]3C[C@H](N(C3)C(=O)CCCc4ccccc4)C(=O)N5CCCC5
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CCCC(=O)N2C[C@H](C[C@H]2C(=O)N3CCCC3)n4cc(nn4)c5ccc(cc5)F

IUPAC InChI

InChI=1S/C27H30FN5O2/c28-22-13-11-21(12-14-22)24-19-33(30-29-24)23-17-25(27(35)31-15-4-5-16-31)32(18-23)26(34)10-6-9-20-7-2-1-3-8-20/h1-3,7-8,11-14,19,23,25H,4-6,9-10,15-18H2/t23-,25-/m0/s1

IUPAC InChI key

LGXNBGWSOROIQH-ZCYQVOJMSA-N

Has sub-components

CLT , RT0
TDV

wwPDB Information

Atom count

65 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-01

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned