Chemical Components in the PDB

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PU : Summary

Code

PU

One-letter code

A

Molecule name

PUROMYCIN-N-AMINOPHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3'-deoxy-N,N-dimethyl-3'-[(O-methyl-N-phosphono-L-tyrosyl)amino]adenosine
OpenEye OEToolkits 1.5.0 [[(2S)-1-[[(2S,3S,4R,5R)-5-(6-dimethylaminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxo-propan-2-yl]amino]phosphonic acid

Formula

C22 H30 N7 O8 P

Formal charge

0

Molecular weight

551.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)NC(C(=O)NC3C(OC(n2cnc1c2ncnc1N(C)C)C3O)CO)Cc4ccc(OC)cc4
SMILES CACTVS 3.341 COc1ccc(C[CH](N[P](O)(O)=O)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO)n3cnc4c(ncnc34)N(C)C)cc1
SMILES OpenEye OEToolkits 1.5.0 CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)NC(=O)C(Cc4ccc(cc4)OC)NP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 COc1ccc(C[C@H](N[P](O)(O)=O)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](Cc4ccc(cc4)OC)NP(=O)(O)O)O

IUPAC InChI

InChI=1S/C22H30N7O8P/c1-28(2)19-17-20(24-10-23-19)29(11-25-17)22-18(31)16(15(9-30)37-22)26-21(32)14(27-38(33,34)35)8-12-4-6-13(36-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9H2,1-3H3,(H,26,32)(H3,27,33,34,35)/t14-,15+,16+,18+,22+/m0/s1

IUPAC InChI key

FHDMBNGCWMYGNF-NVWDDTSBSA-N
PU

wwPDB Information

Atom count

68 (38 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

A

Defined at

2000-08-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned