Chemical Components in the PDB

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99B : Summary

Code

99B

One-letter code

X

Molecule name

5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methylbenzene-1,4-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methyl-5-{[(1R)-1-methylpropyl]amino}benzene-1,4-dicarboxamide
OpenEye OEToolkits 1.7.6 2-[[(2R)-butan-2-yl]amino]-N4-[(1R,5S)-8-(5-cyclopropylcarbonylpyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-benzene-1,4-dicarboxamide

Formula

C29 H37 N5 O3

Formal charge

0

Molecular weight

503.636 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)c1c(NC(C)CC)cc(c(c1)C)C(=O)NC5CC4N(c3ncc(C(=O)C2CC2)cc3)C(CC4)C5
SMILES CACTVS 3.370 CC[CH](C)Nc1cc(c(C)cc1C(N)=O)C(=O)NC2C[CH]3CC[CH](C2)N3c4ccc(cn4)C(=O)C5CC5
SMILES OpenEye OEToolkits 1.7.6 CCC(C)Nc1cc(c(cc1C(=O)N)C)C(=O)NC2CC3CCC(C2)N3c4ccc(cn4)C(=O)C5CC5
Canonical SMILES CACTVS 3.370 CC[C@@H](C)Nc1cc(c(C)cc1C(N)=O)C(=O)NC2C[C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)C5CC5
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@@H](C)Nc1cc(c(cc1C(=O)N)C)C(=O)NC2C[C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)C5CC5

IUPAC InChI

InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1

IUPAC InChI key

LHGWWAFKVCIILM-HLRQEUIKSA-N
99B

wwPDB Information

Atom count

74 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-06

Last modified at

2012-08-24

Status

Released

Obsoleted

Not Assigned