Chemical Components in the PDB

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D15 : Summary

Code

D15

One-letter code

X

Molecule name

N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide
OpenEye OEToolkits 1.5.0 N-[5-[[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino]-1H-indazol-3-yl]benzamide

Formula

C24 H22 Cl N5 O2

Formal charge

0

Molecular weight

447.917 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cccc(c1)C(C(=O)Nc2cc3c(cc2)nnc3NC(=O)c4ccccc4)CCN
SMILES CACTVS 3.341 NCC[CH](C(=O)Nc1ccc2[nH]nc(NC(=O)c3ccccc3)c2c1)c4cccc(Cl)c4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(=O)Nc2c3cc(ccc3[nH]n2)NC(=O)C(CCN)c4cccc(c4)Cl
Canonical SMILES CACTVS 3.341 NCC[C@H](C(=O)Nc1ccc2[nH]nc(NC(=O)c3ccccc3)c2c1)c4cccc(Cl)c4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(=O)Nc2c3cc(ccc3[nH]n2)NC(=O)[C@@H](CCN)c4cccc(c4)Cl

IUPAC InChI

InChI=1S/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/t19-/m0/s1

IUPAC InChI key

JDGOPNUGILVNJZ-IBGZPJMESA-N
D15

wwPDB Information

Atom count

54 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned