Chemical Components in the PDB

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40V : Summary

Code

40V

One-letter code

X

Molecule name

N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide
OpenEye OEToolkits 1.9.2 N-[[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-5-nitro-8-oxidanyl-quinoline-7-carboxamide

Formula

C28 H32 N4 O5

Formal charge

0

Molecular weight

504.577 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1cc(c(O)c2ncccc12)C(=O)N(CCOC)CC5CCCN(C4Cc3ccccc3C4)C5
SMILES CACTVS 3.385 COCCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.9.2 COCCN(CC1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 COCCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.9.2 COCCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C28H32N4O5/c1-37-13-12-31(28(34)24-16-25(32(35)36)23-9-4-10-29-26(23)27(24)33)18-19-6-5-11-30(17-19)22-14-20-7-2-3-8-21(20)15-22/h2-4,7-10,16,19,22,33H,5-6,11-15,17-18H2,1H3/t19-/m1/s1

IUPAC InChI key

XTNPQSRETUCLAG-LJQANCHMSA-N
40V

wwPDB Information

Atom count

69 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-08

Last modified at

2015-07-02

Status

Released

Obsoleted

Not Assigned