Chemical Components in the PDB

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ZRR : Summary

Code

ZRR

One-letter code

X

Molecule name

(5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 (5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol
OpenEye OEToolkits 2.0.7 3-[[5-[(4-azanylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yl-1,2,3,4-tetrazol-5-yl)phenol

Formula

C22 H28 N10 O

Formal charge

0

Molecular weight

448.524 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)n1nc(nn1)c1cc(O)cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c32)c1
SMILES CACTVS 3.385 CC(C)n1nnc(n1)c2cc(O)cc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2
SMILES OpenEye OEToolkits 2.0.7 CC(C)n1nc(nn1)c2cc(cc(c2)O)Nc3c4c(ccn4ncn3)CN5CCC(CC5)N
Canonical SMILES CACTVS 3.385 CC(C)n1nnc(n1)c2cc(O)cc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)n1nc(nn1)c2cc(cc(c2)O)Nc3c4c(ccn4ncn3)CN5CCC(CC5)N

IUPAC InChI

InChI=1S/C22H28N10O/c1-14(2)32-28-21(27-29-32)16-9-18(11-19(33)10-16)26-22-20-15(3-8-31(20)25-13-24-22)12-30-6-4-17(23)5-7-30/h3,8-11,13-14,17,33H,4-7,12,23H2,1-2H3,(H,24,25,26)

IUPAC InChI key

CNACSDYVLFCDEW-UHFFFAOYSA-N
ZRR

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-27

Last modified at

2023-07-07

Status

Released

Obsoleted

Not Assigned