Chemical Components in the PDB

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C1Y : Summary

Code

C1Y

One-letter code

X

Molecule name

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propylpyrrolidin-3-ol

Synonyms

5'-deoxy-5'-Propyl-DADMe-Immucillin-A

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propylpyrrolidin-3-ol
OpenEye OEToolkits 2.0.6 (3~{R},4~{S})-1-[(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propyl-pyrrolidin-3-ol

Formula

C14 H21 N5 O

Formal charge

0

Molecular weight

275.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12ncnc(c1ncc2CN3CC(O)C(CCC)C3)N
SMILES CACTVS 3.385 CCC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
SMILES OpenEye OEToolkits 2.0.6 CCCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
Canonical SMILES CACTVS 3.385 CCC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N

IUPAC InChI

InChI=1S/C14H21N5O/c1-2-3-9-5-19(7-11(9)20)6-10-4-16-13-12(10)17-8-18-14(13)15/h4,8-9,11,16,20H,2-3,5-7H2,1H3,(H2,15,17,18)/t9-,11-/m0/s1

IUPAC InChI key

XCPKSVNKJHKGNS-ONGXEEELSA-N
C1Y

wwPDB Information

Atom count

41 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-11

Last modified at

2018-09-07

Status

Released

Obsoleted

Not Assigned