Chemical Components in the PDB

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7CU : Summary

Code

7CU

One-letter code

X

Molecule name

5-{[(2S)-2-aminopropyl]amino}-3-(1H-indol-2-yl)pyrazine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{[(2S)-2-aminopropyl]amino}-3-(1H-indol-2-yl)pyrazine-2-carboxamide
OpenEye OEToolkits 2.0.6 5-[[(2~{S})-2-azanylpropyl]amino]-3-(1~{H}-indol-2-yl)pyrazine-2-carboxamide

Formula

C16 H18 N6 O

Formal charge

0

Molecular weight

310.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ncc(nc1c2cc3c(n2)cccc3)NCC(C)N)C(=O)N
SMILES CACTVS 3.385 C[CH](N)CNc1cnc(C(N)=O)c(n1)c2[nH]c3ccccc3c2
SMILES OpenEye OEToolkits 2.0.6 CC(CNc1cnc(c(n1)c2cc3ccccc3[nH]2)C(=O)N)N
Canonical SMILES CACTVS 3.385 C[C@H](N)CNc1cnc(C(N)=O)c(n1)c2[nH]c3ccccc3c2
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](CNc1cnc(c(n1)c2cc3ccccc3[nH]2)C(=O)N)N

IUPAC InChI

InChI=1S/C16H18N6O/c1-9(17)7-19-13-8-20-15(16(18)23)14(22-13)12-6-10-4-2-3-5-11(10)21-12/h2-6,8-9,21H,7,17H2,1H3,(H2,18,23)(H,19,22)/t9-/m0/s1

IUPAC InChI key

NYYIGJQYEWZYJP-VIFPVBQESA-N
7CU

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-05

Last modified at

2017-01-06

Status

Released

Obsoleted

Not Assigned