Chemical Components in the PDB

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BIG : Summary

Code

BIG

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol
OpenEye OEToolkits 1.5.0 (1S,3R,4S)-1-[(4-amino-5H-pyrrolo[5,4-e]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol

Formula

C16 H25 N5 O S

Formal charge

0

Molecular weight

335.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S(CCCC)CC3CN(Cc2cnc1c2ncnc1N)CC3O
SMILES CACTVS 3.341 CCCCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
SMILES OpenEye OEToolkits 1.5.0 CCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
Canonical SMILES CACTVS 3.341 CCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N

IUPAC InChI

InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1

IUPAC InChI key

LTSUEVPGSXUJHT-OLZOCXBDSA-N
BIG

wwPDB Information

Atom count

48 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-10

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned