Chemical Components in the PDB

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980 : Summary

Code

980

One-letter code

X

Molecule name

(2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one
OpenEye OEToolkits 1.7.2 (2S)-1-[4-[[2-(2-azanylpyrimidin-5-yl)-7-methyl-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxidanyl-propan-1-one

Formula

C23 H30 N8 O3 S

Formal charge

0

Molecular weight

498.601 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCN(CC1)Cc3sc2c(nc(nc2c3C)c4cnc(nc4)N)N5CCOCC5)C(O)C
SMILES CACTVS 3.370 C[CH](O)C(=O)N1CCN(CC1)Cc2sc3c(nc(nc3c2C)c4cnc(N)nc4)N5CCOCC5
SMILES OpenEye OEToolkits 1.7.2 Cc1c(sc2c1nc(nc2N3CCOCC3)c4cnc(nc4)N)CN5CCN(CC5)C(=O)C(C)O
Canonical SMILES CACTVS 3.370 C[C@H](O)C(=O)N1CCN(CC1)Cc2sc3c(nc(nc3c2C)c4cnc(N)nc4)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c(sc2c1nc(nc2N3CCOCC3)c4cnc(nc4)N)CN5CCN(CC5)C(=O)[C@H](C)O

IUPAC InChI

InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1

IUPAC InChI key

YOVVNQKCSKSHKT-HNNXBMFYSA-N
980

wwPDB Information

Atom count

65 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-02

Last modified at

2011-10-28

Status

Released

Obsoleted

Not Assigned