Chemical Components in the PDB

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C98 : Summary

Code

C98

One-letter code

X

Molecule name

3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid

Formula

C26 H26 Cl N3 O4

Formal charge

0

Molecular weight

479.955 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cccc(NC(=O)CC(=O)NCCCNCc2ccc(c(Cl)c2)c3ccccc3)c1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2ccc(cc2Cl)CNCCCNC(=O)CC(=O)Nc3cccc(c3)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(NC(=O)CC(=O)NCCCNCc2ccc(c(Cl)c2)c3ccccc3)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2ccc(cc2Cl)CNCCCNC(=O)CC(=O)Nc3cccc(c3)C(=O)O

IUPAC InChI

InChI=1S/C26H26ClN3O4/c27-23-14-18(10-11-22(23)19-6-2-1-3-7-19)17-28-12-5-13-29-24(31)16-25(32)30-21-9-4-8-20(15-21)26(33)34/h1-4,6-11,14-15,28H,5,12-13,16-17H2,(H,29,31)(H,30,32)(H,33,34)

IUPAC InChI key

SLEBNFGMRDINFV-UHFFFAOYSA-N
C98

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-14

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned