Chemical Components in the PDB

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45R : Summary

Code

45R

One-letter code

X

Molecule name

7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium

Systematic names

ProgramVersionName
ACDLabs 12.01 7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium
OpenEye OEToolkits 1.7.6 2-methoxy-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide

Formula

C21 H23 N4 O2

Formal charge

1

Molecular weight

363.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2c(OC)cc(c1cnnc1)cc2)Nc3cc4c(cc3)CC[NH2+]CC4
SMILES CACTVS 3.385 COc1cc(ccc1C(=O)Nc2ccc3CC[NH2+]CCc3c2)c4c[nH]nc4
SMILES OpenEye OEToolkits 1.7.6 COc1cc(ccc1C(=O)Nc2ccc3c(c2)CC[NH2+]CC3)c4c[nH]nc4
Canonical SMILES CACTVS 3.385 COc1cc(ccc1C(=O)Nc2ccc3CC[NH2+]CCc3c2)c4c[nH]nc4
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc(ccc1C(=O)Nc2ccc3c(c2)CC[NH2+]CC3)c4c[nH]nc4

IUPAC InChI

InChI=1S/C21H22N4O2/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26)/p+1

IUPAC InChI key

GMZCYCKIXQZORP-UHFFFAOYSA-O
45R

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-13

Last modified at

2014-10-10

Status

Released

Obsoleted

Not Assigned