Chemical Components in the PDB

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W9P : Summary

Code

W9P

One-letter code

X

Molecule name

(1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-4-(1,2,3,4-tetrazol-1-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(1H-tetrazol-1-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
OpenEye OEToolkits 2.0.7 (1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[[2-nitro-4-(1,2,3,4-tetrazol-1-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol

Formula

C20 H31 N7 O7

Formal charge

0

Molecular weight

481.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C1C(O)C(C(C(C1)(CO)O)O)O)CCCCCCNc2ccc(cc2[N+](=O)[O-])n3cnnn3
SMILES CACTVS 3.385 OC[C]1(O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3cnnn3)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1n2cnnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O)O)(CO)O
Canonical SMILES CACTVS 3.385 OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3cnnn3)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1n2cnnn2)[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]([C@H]([C@@H]([C@H]3O)O)O)(CO)O

IUPAC InChI

InChI=1S/C20H31N7O7/c28-11-20(32)10-15(17(29)18(30)19(20)31)22-8-4-2-1-3-7-21-14-6-5-13(9-16(14)27(33)34)26-12-23-24-25-26/h5-6,9,12,15,17-19,21-22,28-32H,1-4,7-8,10-11H2/t15-,17-,18+,19-,20-/m0/s1

IUPAC InChI key

AEVYKERIFGNKMO-UVBQOVKKSA-N
W9P

wwPDB Information

Atom count

65 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-04

Last modified at

2021-09-24

Status

Released

Obsoleted

Not Assigned