Chemical Components in the PDB

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CI9 : Summary

Code

CI9

One-letter code

X

Molecule name

N-({(1S)-5-[4-(13-{[2,4-BIS(DIHYDROXYAMINO)PHENYL]AMINO}-2,5,8,11-TETRAOXATRIDEC-1-YL)-1H-1,2,3-TRIAZOL-1-YL]-1-CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-({(1S)-5-[4-(13-{[2,4-bis(dihydroxyamino)phenyl]amino}-2,5,8,11-tetraoxatridec-1-yl)-1H-1,2,3-triazol-1-yl]-1-carboxypentyl}carbamoyl)-L-glutamic acid
OpenEye OEToolkits 1.6.1 (2S)-2-[[(2S)-6-[4-[2-[2-[2-[2-[[2,4-bis(dihydroxyamino)phenyl]amino]ethoxy]ethoxy]ethoxy]ethoxymethyl]-1,2,3-triazol-1-yl]-1-hydroxy-1-oxo-hexan-2-yl]carbamoylamino]pentanedioic acid

Formula

C29 H46 N8 O15

Formal charge

0

Molecular weight

746.72 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COCCOCCOCCOCCNc2ccc(N(O)O)cc2N(O)O)CCC(=O)O
SMILES CACTVS 3.352 ON(O)c1ccc(NCCOCCOCCOCCOCc2cn(CCCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)nn2)c(c1)N(O)O
SMILES OpenEye OEToolkits 1.6.1 c1cc(c(cc1N(O)O)N(O)O)NCCOCCOCCOCCOCc2cn(nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.352 ON(O)c1ccc(NCCOCCOCCOCCOCc2cn(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)nn2)c(c1)N(O)O
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(c(cc1N(O)O)N(O)O)NCCOCCOCCOCCOCc2cn(nn2)CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C29H46N8O15/c38-26(39)7-6-24(28(42)43)32-29(44)31-23(27(40)41)3-1-2-9-35-18-20(33-34-35)19-52-16-15-51-14-13-50-12-11-49-10-8-30-22-5-4-21(36(45)46)17-25(22)37(47)48/h4-5,17-18,23-24,30,45-48H,1-3,6-16,19H2,(H,38,39)(H,40,41)(H,42,43)(H2,31,32,44)/t23-,24-/m0/s1

IUPAC InChI key

OGVHLQGCHPCUQO-ZEQRLZLVSA-N
CI9

wwPDB Information

Atom count

98 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned