Chemical Components in the PDB

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23H : Summary

Code

23H

One-letter code

X

Molecule name

N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide
OpenEye OEToolkits 1.7.6 (2R)-2-[(4-acetamidophenyl)-[2-(benzotriazol-1-yl)ethanoyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)ethanamide

Formula

C28 H33 N7 O3

Formal charge

0

Molecular weight

515.607 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc(cc1)N(C(=O)Cn3nnc2ccccc23)C(c4cccn4C)C(=O)NC(C)(C)CC)C
SMILES CACTVS 3.385 CCC(C)(C)NC(=O)[CH](N(C(=O)Cn1nnc2ccccc12)c3ccc(NC(C)=O)cc3)c4cccn4C
SMILES OpenEye OEToolkits 1.7.6 CCC(C)(C)NC(=O)C(c1cccn1C)N(c2ccc(cc2)NC(=O)C)C(=O)Cn3c4ccccc4nn3
Canonical SMILES CACTVS 3.385 CCC(C)(C)NC(=O)[C@H](N(C(=O)Cn1nnc2ccccc12)c3ccc(NC(C)=O)cc3)c4cccn4C
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(c2ccc(cc2)NC(=O)C)C(=O)Cn3c4ccccc4nn3

IUPAC InChI

InChI=1S/C28H33N7O3/c1-6-28(3,4)30-27(38)26(24-12-9-17-33(24)5)35(21-15-13-20(14-16-21)29-19(2)36)25(37)18-34-23-11-8-7-10-22(23)31-32-34/h7-17,26H,6,18H2,1-5H3,(H,29,36)(H,30,38)/t26-/m1/s1

IUPAC InChI key

BCIIGGMNYNWRQK-AREMUKBSSA-N
23H

wwPDB Information

Atom count

71 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-26

Last modified at

2013-09-27

Status

Released

Obsoleted

Not Assigned