Chemical Components in the PDB

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O5D : Summary

Code

O5D

One-letter code

X

Molecule name

[3-(5-amino-4-methylpyridin-2-yl)-1H-pyrazol-5-yl]{(3R)-3-[(2-chloro-6-methoxyphenyl)methyl]morpholin-4-yl}methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [3-(5-amino-4-methylpyridin-2-yl)-1H-pyrazol-5-yl]{(3R)-3-[(2-chloro-6-methoxyphenyl)methyl]morpholin-4-yl}methanone
OpenEye OEToolkits 2.0.7 [3-(5-azanyl-4-methyl-pyridin-2-yl)-1~{H}-pyrazol-5-yl]-[(3~{R})-3-[(2-chloranyl-6-methoxy-phenyl)methyl]morpholin-4-yl]methanone

Formula

C22 H24 Cl N5 O3

Formal charge

0

Molecular weight

441.911 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(nnc(c1)c2cc(c(cn2)N)C)C(N4CCOCC4Cc3c(cccc3OC)Cl)=O
SMILES CACTVS 3.385 COc1cccc(Cl)c1C[CH]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)c(N)cn4
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ncc1N)c2cc([nH]n2)C(=O)N3CCOCC3Cc4c(cccc4Cl)OC
Canonical SMILES CACTVS 3.385 COc1cccc(Cl)c1C[C@@H]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)c(N)cn4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ncc1N)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4c(cccc4Cl)OC

IUPAC InChI

InChI=1S/C22H24ClN5O3/c1-13-8-18(25-11-17(13)24)19-10-20(27-26-19)22(29)28-6-7-31-12-14(28)9-15-16(23)4-3-5-21(15)30-2/h3-5,8,10-11,14H,6-7,9,12,24H2,1-2H3,(H,26,27)/t14-/m1/s1

IUPAC InChI key

ZAPLCZOOCDRDCZ-CQSZACIVSA-N
O5D

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-11

Last modified at

2020-03-06

Status

Released

Obsoleted

Not Assigned