Chemical Components in the PDB

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N14 : Summary

Code

N14

One-letter code

X

Molecule name

5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
OpenEye OEToolkits 2.0.7 5-fluoranyl-~{N}-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4~{S})-4-methyl-5,6,7,8-tetrahydro-4~{H}-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

Formula

C23 H29 F N8

Formal charge

0

Molecular weight

436.528 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C5CCn1c(c(cn1)c2c(cnc(n2)Nc3ccc(cn3)N4CCN(CC4)C)F)C(C5)C
SMILES CACTVS 3.385 C[CH]1CCCCn2ncc(c3nc(Nc4ccc(cn4)N5CCN(C)CC5)ncc3F)c12
SMILES OpenEye OEToolkits 2.0.7 CC1CCCCn2c1c(cn2)c3c(cnc(n3)Nc4ccc(cn4)N5CCN(CC5)C)F
Canonical SMILES CACTVS 3.385 C[C@H]1CCCCn2ncc(c3nc(Nc4ccc(cn4)N5CCN(C)CC5)ncc3F)c12
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CCCCn2c1c(cn2)c3c(cnc(n3)Nc4ccc(cn4)N5CCN(CC5)C)F

IUPAC InChI

InChI=1S/C23H29FN8/c1-16-5-3-4-8-32-22(16)18(14-27-32)21-19(24)15-26-23(29-21)28-20-7-6-17(13-25-20)31-11-9-30(2)10-12-31/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26,28,29)/t16-/m0/s1

IUPAC InChI key

UHCMUGYUWQCODZ-INIZCTEOSA-N
N14

wwPDB Information

Atom count

61 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-29

Last modified at

2020-07-24

Status

Released

Obsoleted

Not Assigned