Chemical Components in the PDB

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CD7 : Summary

Code

CD7

One-letter code

X

Molecule name

(2S,5Z)-1-formyl-5-imino-N'-[(3R)-1-(sulfooxy)pyrrolidine-3-carbonyl]piperidine-2-carbohydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,5Z)-1-formyl-5-imino-N'-[(3R)-1-(sulfooxy)pyrrolidine-3-carbonyl]piperidine-2-carbohydrazide
OpenEye OEToolkits 2.0.6 [(3~{R})-3-[[[(2~{S})-5-azanylidene-1-methanoyl-piperidin-2-yl]carbonylamino]carbamoyl]pyrrolidin-1-yl] hydrogen sulfate

Formula

C12 H19 N5 O7 S

Formal charge

0

Molecular weight

377.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CN1C(CCC(/C1)=N)C(NNC(=O)C2CCN(OS(=O)(=O)O)C2)=O
SMILES CACTVS 3.385 O[S](=O)(=O)ON1CC[CH](C1)C(=O)NNC(=O)[CH]2CCC(=N)CN2C=O
SMILES OpenEye OEToolkits 2.0.6 C1CC(=N)CN(C1C(=O)NNC(=O)C2CCN(C2)OS(=O)(=O)O)C=O
Canonical SMILES CACTVS 3.385 O[S](=O)(=O)ON1CC[C@H](C1)C(=O)NNC(=O)[C@@H]2CCC(=N)CN2C=O
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C\1/CC[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2CCN(C2)OS(=O)(=O)O

IUPAC InChI

InChI=1S/C12H19N5O7S/c13-9-1-2-10(16(6-9)7-18)12(20)15-14-11(19)8-3-4-17(5-8)24-25(21,22)23/h7-8,10,13H,1-6H2,(H,14,19)(H,15,20)(H,21,22,23)/b13-9-/t8-,10+/m1/s1

IUPAC InChI key

APRDZKRWJZJQAT-NBGMFQDKSA-N
CD7

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-20

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned