Chemical Components in the PDB

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99S : Summary

Code

99S

One-letter code

X

Molecule name

methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate
OpenEye OEToolkits 1.9.2 methyl 5-[3-[(4S)-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]thiophene-2-carboxylate

Formula

C24 H21 N5 O3 S

Formal charge

0

Molecular weight

459.52 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC2=C(Oc1nnc(c1C2(c4cc(C#N)cc(c3sc(C(=O)OC)cc3)c4)C(C)C)C)N
SMILES CACTVS 3.385 COC(=O)c1sc(cc1)c2cc(cc(c2)[C]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N
SMILES OpenEye OEToolkits 1.9.2 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4ccc(s4)C(=O)OC)C#N)C(C)C)C#N)N
Canonical SMILES CACTVS 3.385 COC(=O)c1sc(cc1)c2cc(cc(c2)[C@@]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4ccc(s4)C(=O)OC)C#N)C(C)C)C#N)N

IUPAC InChI

InChI=1S/C24H21N5O3S/c1-12(2)24(17(11-26)21(27)32-22-20(24)13(3)28-29-22)16-8-14(10-25)7-15(9-16)18-5-6-19(33-18)23(30)31-4/h5-9,12H,27H2,1-4H3,(H,28,29)/t24-/m0/s1

IUPAC InChI key

CTJJXDPGSNOYMV-DEOSSOPVSA-N
99S

wwPDB Information

Atom count

54 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-09

Last modified at

2015-03-20

Status

Released

Obsoleted

Not Assigned