Chemical Components in the PDB

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EBI : Summary

Code

EBI

One-letter code

X

Molecule name

1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-proli namide

Synonyms

BMS-754807

Systematic names

ProgramVersionName
ACDLabs 11.02 1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-prolinamide
OpenEye OEToolkits 1.6.1 (2S)-1-[4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoropyridin-3-yl)-2-methyl-pyrrolidine-2-carboxamide

Formula

C23 H24 F N9 O

Formal charge

0

Molecular weight

461.495 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 Fc1ncc(cc1)NC(=O)C6(N(c3nn2c(ccc2)c(n3)Nc4cc(nn4)C5CC5)CCC6)C
SMILES CACTVS 3.352 C[C]1(CCCN1c2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2)C(=O)Nc6ccc(F)nc6
SMILES OpenEye OEToolkits 1.7.0 CC1(CCCN1c2nc(c3cccn3n2)Nc4cc(n[nH]4)C5CC5)C(=O)Nc6ccc(nc6)F
Canonical SMILES CACTVS 3.352 C[C@]1(CCCN1c2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2)C(=O)Nc6ccc(F)nc6
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@]1(CCCN1c2nc(c3cccn3n2)Nc4cc(n[nH]4)C5CC5)C(=O)Nc6ccc(nc6)F

IUPAC InChI

InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1

IUPAC InChI key

LQVXSNNAFNGRAH-QHCPKHFHSA-N
EBI

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-10

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned