Chemical Components in the PDB

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D4Z : Summary

Code

D4Z

One-letter code

X

Molecule name

2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide

Formula

C20 H22 N4 O

Formal charge

0

Molecular weight

334.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1ccc(N[CH]2CCCNC2)c3cc([nH]c13)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2cc3c(ccc(c3[nH]2)C(=O)N)NC4CCCNC4
Canonical SMILES CACTVS 3.385 NC(=O)c1ccc(N[C@H]2CCCNC2)c3cc([nH]c13)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2cc3c(ccc(c3[nH]2)C(=O)N)N[C@H]4CCCNC4

IUPAC InChI

InChI=1S/C20H22N4O/c21-20(25)15-8-9-17(23-14-7-4-10-22-12-14)16-11-18(24-19(15)16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14,22-24H,4,7,10,12H2,(H2,21,25)/t14-/m0/s1

IUPAC InChI key

AQEDGKFVSWOMSY-AWEZNQCLSA-N
D4Z

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-21

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned