Chemical Components in the PDB

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7LY : Summary

Code

7LY

One-letter code

X

Molecule name

2-(benzyloxy)-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(benzyloxy)-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
OpenEye OEToolkits 2.0.6 2-phenylmethoxy-4-(1~{H}-pyrazol-4-yl)-~{N}-(2,3,4,5-tetrahydro-1~{H}-3-benzazepin-7-yl)benzamide

Formula

C27 H26 N4 O2

Formal charge

0

Molecular weight

438.521 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5(NC(c3ccc(c1cnnc1)cc3OCc2ccccc2)=O)ccc4c(CCNCC4)c5
SMILES CACTVS 3.385 O=C(Nc1ccc2CCNCCc2c1)c3ccc(cc3OCc4ccccc4)c5c[nH]nc5
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)COc2cc(ccc2C(=O)Nc3ccc4c(c3)CCNCC4)c5c[nH]nc5
Canonical SMILES CACTVS 3.385 O=C(Nc1ccc2CCNCCc2c1)c3ccc(cc3OCc4ccccc4)c5c[nH]nc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)COc2cc(ccc2C(=O)Nc3ccc4c(c3)CCNCC4)c5c[nH]nc5

IUPAC InChI

InChI=1S/C27H26N4O2/c32-27(31-24-8-6-20-10-12-28-13-11-22(20)14-24)25-9-7-21(23-16-29-30-17-23)15-26(25)33-18-19-4-2-1-3-5-19/h1-9,14-17,28H,10-13,18H2,(H,29,30)(H,31,32)

IUPAC InChI key

CZXJXUACNMVIHE-UHFFFAOYSA-N
7LY

wwPDB Information

Atom count

59 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-15

Last modified at

2017-11-17

Status

Released

Obsoleted

Not Assigned