Chemical Components in the PDB

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N9Y : Summary

Code

N9Y

One-letter code

X

Molecule name

(3S)-2-{(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl}-N-(pyridin-2-yl)hexahydropyridazine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-2-{(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl}-N-(pyridin-2-yl)hexahydropyridazine-3-carboxamide
OpenEye OEToolkits 2.0.7 (3~{S})-2-[(2~{R})-2-(cyclopentylmethyl)-3-[methanoyl(oxidanyl)amino]propanoyl]-~{N}-pyridin-2-yl-1,2-diazinane-3-carboxamide

Formula

C20 H29 N5 O4

Formal charge

0

Molecular weight

403.475 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(N(C=O)O)C(CC1CCCC1)C(N2C(CCCN2)C(=O)Nc3ccccn3)=O
SMILES CACTVS 3.385 ON(C[CH](CC1CCCC1)C(=O)N2NCCC[CH]2C(=O)Nc3ccccn3)C=O
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)NC(=O)C2CCCNN2C(=O)C(CC3CCCC3)CN(C=O)O
Canonical SMILES CACTVS 3.385 ON(C[C@@H](CC1CCCC1)C(=O)N2NCCC[C@H]2C(=O)Nc3ccccn3)C=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC3CCCC3)CN(C=O)O

IUPAC InChI

InChI=1S/C20H29N5O4/c26-14-24(29)13-16(12-15-6-1-2-7-15)20(28)25-17(8-5-11-22-25)19(27)23-18-9-3-4-10-21-18/h3-4,9-10,14-17,22,29H,1-2,5-8,11-13H2,(H,21,23,27)/t16-,17+/m1/s1

IUPAC InChI key

IGYIJLMSSQSKHF-SJORKVTESA-N
N9Y

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-10

Last modified at

2019-06-21

Status

Released

Obsoleted

Not Assigned