Chemical Components in the PDB

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9YP : Summary

Code

9YP

One-letter code

X

Molecule name

{[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid
OpenEye OEToolkits 2.0.6 [(2~{R})-2-[(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methylphosphonic acid

Formula

C12 H21 N5 O9 P2

Formal charge

0

Molecular weight

441.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OP(O)(=O)CCOCC(COCP(O)(=O)O)Cn2c1N=C(N)NC(c1nc2)=O
SMILES CACTVS 3.385 NC1=Nc2n(C[CH](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1
SMILES OpenEye OEToolkits 2.0.6 c1nc2c(n1CC(COCCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.385 NC1=Nc2n(C[C@H](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc2c(n1C[C@H](COCCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-6-17(10)3-8(5-26-7-28(22,23)24)4-25-1-2-27(19,20)21/h6,8H,1-5,7H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1

IUPAC InChI key

VTOAZXSSULBZBZ-MRVPVSSYSA-N
9YP

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-27

Last modified at

2017-08-25

Status

Released

Obsoleted

Not Assigned