Chemical Components in the PDB

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59D : Summary

Code

59D

One-letter code

X

Molecule name

(7R)-1-(4-fluorobenzyl)-N-{3-[(1S)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (7R)-1-(4-fluorobenzyl)-N-{3-[(1S)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
OpenEye OEToolkits 1.9.2 (7R)-1-[(4-fluorophenyl)methyl]-7-methyl-N-[3-[(1S)-1-oxidanylethyl]phenyl]-5-(1H-pyrrol-2-ylcarbonyl)-6,7-dihydro-4H-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 n1c(ccc1)C(N2CC(c5c(C2)c(C(Nc3cccc(C(C)O)c3)=O)nn5Cc4ccc(cc4)F)C)=O
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 1.9.2 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 1.9.2 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-MSOLQXFVSA-N
59D

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

2015-08-26

Last modified at

2015-10-02

Status

Released

Obsoleted

Not Assigned