Chemical Components in the PDB

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DWM : Summary

Code

DWM

One-letter code

X

Molecule name

(7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
OpenEye OEToolkits 2.0.6 (7~{R})-1-[(4-fluorophenyl)methyl]-7-methyl-~{N}-[3-[(1~{R})-1-oxidanylethyl]phenyl]-5-(1~{H}-pyrrol-2-ylcarbonyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide

Formula

C28 H28 F N5 O3

Formal charge

0

Molecular weight

501.552 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n4c(C(Nc1cccc(c1)C(C)O)=O)c3CN(C(c2cccn2)=O)CC(c3n4Cc5ccc(F)cc5)C
SMILES CACTVS 3.385 C[CH](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c4[CH](C)CN(Cc24)C(=O)c5[nH]ccc5)c1
SMILES OpenEye OEToolkits 2.0.6 CC1CN(Cc2c1n(nc2C(=O)Nc3cccc(c3)C(C)O)Cc4ccc(cc4)F)C(=O)c5ccc[nH]5
Canonical SMILES CACTVS 3.385 C[C@@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c4[C@H](C)CN(Cc24)C(=O)c5[nH]ccc5)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1CN(Cc2c1n(nc2C(=O)Nc3cccc(c3)[C@@H](C)O)Cc4ccc(cc4)F)C(=O)c5ccc[nH]5

IUPAC InChI

InChI=1S/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18-/m1/s1

IUPAC InChI key

IVFDDVKCCBDPQZ-QZTJIDSGSA-N
DWM

wwPDB Information

Atom count

65 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-10

Last modified at

2018-07-20

Status

Released

Obsoleted

Not Assigned