Chemical Components in the PDB

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7AF : Summary

Code

7AF

One-letter code

X

Molecule name

~{N}-[(2~{S})-1-[[(2~{S})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[(2~{S})-1-[[(2~{S})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid

Formula

C21 H36 N3 O5 P

Formal charge

0

Molecular weight

441.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(C(=O)NCC(C)C(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[C@@H](C)C(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O)C(C)C

IUPAC InChI

InChI=1S/C21H36N3O5P/c1-15(2)11-19(20(25)22-12-17(5)16(3)4)24-30(27,28)14-23-21(26)29-13-18-9-7-6-8-10-18/h6-10,15-17,19H,11-14H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t17-,19+/m1/s1

IUPAC InChI key

JBYBUNCIQMPTHL-MJGOQNOKSA-N
7AF

wwPDB Information

Atom count

66 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-22

Last modified at

2019-09-04

Status

Released

Obsoleted

Not Assigned