Chemical Components in the PDB

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90S : Summary

Code

90S

One-letter code

X

Molecule name

[(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone
OpenEye OEToolkits 2.0.6 [(3~{S})-3-(4-bromanylpyrazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yl-1~{H}-pyrazol-5-yl)methanone

Formula

C14 H18 Br N5 O

Formal charge

0

Molecular weight

352.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(cc(C(=O)N2CCC(n1cc(cn1)Br)C2)nn3)C(C)C
SMILES CACTVS 3.385 CC(C)c1cc([nH]n1)C(=O)N2CC[CH](C2)n3cc(Br)cn3
SMILES OpenEye OEToolkits 2.0.6 CC(C)c1cc([nH]n1)C(=O)N2CCC(C2)n3cc(cn3)Br
Canonical SMILES CACTVS 3.385 CC(C)c1cc([nH]n1)C(=O)N2CC[C@@H](C2)n3cc(Br)cn3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1cc([nH]n1)C(=O)N2CC[C@@H](C2)n3cc(cn3)Br

IUPAC InChI

InChI=1S/C14H18BrN5O/c1-9(2)12-5-13(18-17-12)14(21)19-4-3-11(8-19)20-7-10(15)6-16-20/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,18)/t11-/m0/s1

IUPAC InChI key

JFPBFPWCRUXYRC-NSHDSACASA-N
90S

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-24

Last modified at

2017-05-05

Status

Released

Obsoleted

Not Assigned