Chemical Components in the PDB

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I25 : Summary

Code

I25

One-letter code

X

Molecule name

(2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYLPHENYL}ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-[(4-carbamimidoylphenyl)amino]{3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl}ethanoic acid
OpenEye OEToolkits 1.5.0 (2R)-2-[(4-carbamimidoylphenyl)amino]-2-[3-(3-dimethylamino-2,2-dimethyl-propoxy)-5-ethyl-phenyl]ethanoic acid

Formula

C24 H34 N4 O3

Formal charge

0

Molecular weight

426.552 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(c1cc(OCC(C)(C)CN(C)C)cc(c1)CC)Nc2ccc(C(=[N@H])N)cc2
SMILES CACTVS 3.341 CCc1cc(OCC(C)(C)CN(C)C)cc(c1)[CH](Nc2ccc(cc2)C(N)=N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc(cc1)NC(c2cc(cc(c2)OCC(C)(C)CN(C)C)CC)C(=O)O)N
Canonical SMILES CACTVS 3.341 CCc1cc(OCC(C)(C)CN(C)C)cc(c1)[C@@H](Nc2ccc(cc2)C(N)=N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/c1ccc(cc1)N[C@H](c2cc(cc(c2)OCC(C)(C)CN(C)C)CC)C(=O)O)\N

IUPAC InChI

InChI=1S/C24H34N4O3/c1-6-16-11-18(13-20(12-16)31-15-24(2,3)14-28(4)5)21(23(29)30)27-19-9-7-17(8-10-19)22(25)26/h7-13,21,27H,6,14-15H2,1-5H3,(H3,25,26)(H,29,30)/t21-/m1/s1

IUPAC InChI key

VVVFEPKRHINSIE-OAQYLSRUSA-N
I25

wwPDB Information

Atom count

65 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned