Chemical Components in the PDB

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9YB : Summary

Code

9YB

One-letter code

X

Molecule name

(3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid

Formula

C30 H32 N4 O5

Formal charge

0

Molecular weight

528.599 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(=O)NC(CC(=O)O)c5ccccc5)C3
Canonical SMILES CACTVS 3.385 COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@H](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(=O)N[C@H](CC(=O)O)c5ccccc5)C3

IUPAC InChI

InChI=1S/C30H32N4O5/c1-39-27-12-11-21(22-9-5-6-10-23(22)27)18-33-14-13-26-24(19-33)29(32-34(26)15-16-35)30(38)31-25(17-28(36)37)20-7-3-2-4-8-20/h2-12,25,35H,13-19H2,1H3,(H,31,38)(H,36,37)/t25-/m1/s1

IUPAC InChI key

FEINFPMXJVPOSJ-RUZDIDTESA-N
9YB

wwPDB Information

Atom count

71 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-01

Last modified at

2019-03-01

Status

Released

Obsoleted

Not Assigned