Chemical Components in the PDB

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HRN : Summary

Code

HRN

One-letter code

X

Molecule name

3-[[6-chloranyl-3-[3-[(1~{S})-1-(2,4-dichlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]carbonylamino]-4-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[[6-chloranyl-3-[3-[(1~{S})-1-(2,4-dichlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]carbonylamino]-4-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid

Formula

C42 H37 Cl3 N6 O5

Formal charge

0

Molecular weight

812.139 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cc(ccc5N6CCC(CC6)N7CCCOC7=O)C(O)=O)c8ccc(Cl)cc8Cl
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccc(cc1Cl)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)Nc5cc(ccc5N6CCC(CC6)N7CCCOC7=O)C(=O)O)Cl)c8ccccc8
Canonical SMILES CACTVS 3.385 C[C@H](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cc(ccc5N6CCC(CC6)N7CCCOC7=O)C(O)=O)c8ccc(Cl)cc8Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1ccc(cc1Cl)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)Nc5cc(ccc5N6CCC(CC6)N7CCCOC7=O)C(=O)O)Cl)c8ccccc8

IUPAC InChI

InChI=1S/C42H37Cl3N6O5/c1-24(30-11-9-27(43)21-32(30)45)51-23-46-37(25-6-3-2-4-7-25)39(51)36-31-12-10-28(44)22-33(31)47-38(36)40(52)48-34-20-26(41(53)54)8-13-35(34)49-17-14-29(15-18-49)50-16-5-19-56-42(50)55/h2-4,6-13,20-24,29,47H,5,14-19H2,1H3,(H,48,52)(H,53,54)/t24-/m0/s1

IUPAC InChI key

GSVXCPWDMIREAJ-DEOSSOPVSA-N
HRN

wwPDB Information

Atom count

93 (56 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-18

Last modified at

2019-05-10

Status

Released

Obsoleted

Not Assigned