Chemical Components in the PDB

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AFM : Summary

Code

AFM

One-letter code

X

Molecule name

2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(1H-pyrazol-3-yl)methyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(1H-pyrazol-3-yl)methyl]benzamide
OpenEye OEToolkits 2.0.6 2-fluoranyl-5-[(3~{S},4~{R})-3-(1~{H}-indazol-5-yloxymethyl)piperidin-4-yl]-~{N}-(1~{H}-pyrazol-3-ylmethyl)benzamide

Formula

C24 H25 F N6 O2

Formal charge

0

Molecular weight

448.493 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(OCC1C(CCNC1)c2ccc(c(c2)C(NCc3nncc3)=O)F)cc5c(cc4)nnc5
SMILES CACTVS 3.385 Fc1ccc(cc1C(=O)NCc2cc[nH]n2)[CH]3CCNC[CH]3COc4ccc5[nH]ncc5c4
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)cn[nH]4)C(=O)NCc5cc[nH]n5)F
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1C(=O)NCc2cc[nH]n2)[C@@H]3CCNC[C@H]3COc4ccc5[nH]ncc5c4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)cn[nH]4)C(=O)NCc5cc[nH]n5)F

IUPAC InChI

InChI=1S/C24H25FN6O2/c25-22-3-1-15(10-21(22)24(32)27-13-18-5-8-28-30-18)20-6-7-26-11-17(20)14-33-19-2-4-23-16(9-19)12-29-31-23/h1-5,8-10,12,17,20,26H,6-7,11,13-14H2,(H,27,32)(H,28,30)(H,29,31)/t17-,20-/m0/s1

IUPAC InChI key

WQIAYJIICYWVKJ-PXNSSMCTSA-N
AFM

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-16

Last modified at

2017-12-22

Status

Released

Obsoleted

Not Assigned