Chemical Components in the PDB

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96V : Summary

Code

96V

One-letter code

X

Molecule name

N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4- carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
OpenEye OEToolkits 2.0.6 ~{N},2-dimethyl-7-oxidanylidene-~{N}-[1-[(1~{S})-1-phenylethyl]piperidin-4-yl]-6-prop-2-enyl-1~{H}-pyrrolo[2,3-c]pyridine-4-carboxamide

Formula

C26 H32 N4 O2

Formal charge

0

Molecular weight

432.558 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12C(=CN(C(c1nc(c2)C)=O)C\C=C)C(=O)N(C)C3CCN(CC3)C(c4ccccc4)C
SMILES CACTVS 3.385 C[CH](N1CCC(CC1)N(C)C(=O)C2=CN(CC=C)C(=O)c3[nH]c(C)cc23)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c([nH]1)C(=O)N(C=C2C(=O)N(C)C3CCN(CC3)C(C)c4ccccc4)CC=C
Canonical SMILES CACTVS 3.385 C[C@H](N1CCC(CC1)N(C)C(=O)C2=CN(CC=C)C(=O)c3[nH]c(C)cc23)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c([nH]1)C(=O)N(C=C2C(=O)N(C)C3CCN(CC3)[C@@H](C)c4ccccc4)CC=C

IUPAC InChI

InChI=1S/C26H32N4O2/c1-5-13-30-17-23(22-16-18(2)27-24(22)26(30)32)25(31)28(4)21-11-14-29(15-12-21)19(3)20-9-7-6-8-10-20/h5-10,16-17,19,21,27H,1,11-15H2,2-4H3/t19-/m0/s1

IUPAC InChI key

WFCPQMAYBTUYAR-IBGZPJMESA-N
96V

wwPDB Information

Atom count

64 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned