Chemical Components in the PDB

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A1AB7 : Summary

Code

A1AB7

One-letter code

X

Molecule name

N-[1,5-dimethyl-4-(2-{[(2M)-2'-(piperazin-1-yl)[2,4'-bipyridin]-3-yl]oxy}ethyl)-1H-pyrazole-3-carbonyl]glycine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[1,5-dimethyl-4-(2-{[(2M)-2'-(piperazin-1-yl)[2,4'-bipyridin]-3-yl]oxy}ethyl)-1H-pyrazole-3-carbonyl]glycine
OpenEye OEToolkits 2.0.7 2-[[1,5-dimethyl-4-[2-[2-(2-piperazin-1-ylpyridin-4-yl)pyridin-3-yl]oxyethyl]pyrazol-3-yl]carbonylamino]ethanoic acid

Formula

C24 H29 N7 O4

Formal charge

0

Molecular weight

479.532 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC(=O)O)c1nn(C)c(C)c1CCOc1cccnc1c1ccnc(c1)N1CCNCC1
SMILES CACTVS 3.385 Cn1nc(C(=O)NCC(O)=O)c(CCOc2cccnc2c3ccnc(c3)N4CCNCC4)c1C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(nn1C)C(=O)NCC(=O)O)CCOc2cccnc2c3ccnc(c3)N4CCNCC4
Canonical SMILES CACTVS 3.385 Cn1nc(C(=O)NCC(O)=O)c(CCOc2cccnc2c3ccnc(c3)N4CCNCC4)c1C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(nn1C)C(=O)NCC(=O)O)CCOc2cccnc2c3ccnc(c3)N4CCNCC4

IUPAC InChI

InChI=1S/C24H29N7O4/c1-16-18(23(29-30(16)2)24(34)28-15-21(32)33)6-13-35-19-4-3-7-27-22(19)17-5-8-26-20(14-17)31-11-9-25-10-12-31/h3-5,7-8,14,25H,6,9-13,15H2,1-2H3,(H,28,34)(H,32,33)

IUPAC InChI key

DIEPVGQTGONRKV-UHFFFAOYSA-N
A1AB7

wwPDB Information

Atom count

64 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-09

Last modified at

2024-07-12

Status

Released

Obsoleted

Not Assigned