Chemical Components in the PDB

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IB8 : Summary

Code

IB8

One-letter code

X

Molecule name

(7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid

Formula

C29 H37 N3 O3

Formal charge

0

Molecular weight

475.622 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-]C(=O)c5ccc1c(n3c(c1C2CCCCC2)c4ccccc4OCC(N(CCN(C)C)C)C3)c5
SMILES CACTVS 3.352 CN(C)CCN(C)[CH]1COc2ccccc2c3n(C1)c4cc(ccc4c3C5CCCCC5)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 CN(C)CCN(C)C1Cn2c3cc(ccc3c(c2-c4ccccc4OC1)C5CCCCC5)C(=O)O
Canonical SMILES CACTVS 3.352 CN(C)CCN(C)[C@H]1COc2ccccc2c3n(C1)c4cc(ccc4c3C5CCCCC5)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CN(C)CC[N@@](C)[C@@H]1Cn2c3cc(ccc3c(c2-c4ccccc4OC1)C5CCCCC5)C(=O)O

IUPAC InChI

InChI=1S/C29H37N3O3/c1-30(2)15-16-31(3)22-18-32-25-17-21(29(33)34)13-14-23(25)27(20-9-5-4-6-10-20)28(32)24-11-7-8-12-26(24)35-19-22/h7-8,11-14,17,20,22H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1

IUPAC InChI key

YQUCBFIQSJVCOR-JOCHJYFZSA-N
IB8

wwPDB Information

Atom count

72 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned