Chemical Components in the PDB

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WR9 : Summary

Code

WR9

One-letter code

X

Molecule name

N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-[(3~{S})-5-azanyl-5-oxidanylidene-pent-1-en-3-yl]-1-[1-[4-(cyclopropylmethoxy)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide

Formula

C24 H31 N3 O4

Formal charge

0

Molecular weight

425.521 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C=C)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1ccc(OCC2CC2)cc1
SMILES CACTVS 3.385 NC(=O)C[CH](NC(=O)[CH]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC4)cc3)C=C
SMILES OpenEye OEToolkits 2.0.7 C=CC(CC(=O)N)NC(=O)C1CCCN1C(=O)C2(CC2)c3ccc(cc3)OCC4CC4
Canonical SMILES CACTVS 3.385 NC(=O)C[C@H](NC(=O)[C@H]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC4)cc3)C=C
Canonical SMILES OpenEye OEToolkits 2.0.7 C=C[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)C2(CC2)c3ccc(cc3)OCC4CC4

IUPAC InChI

InChI=1S/C24H31N3O4/c1-2-18(14-21(25)28)26-22(29)20-4-3-13-27(20)23(30)24(11-12-24)17-7-9-19(10-8-17)31-15-16-5-6-16/h2,7-10,16,18,20H,1,3-6,11-15H2,(H2,25,28)(H,26,29)/t18-,20+/m1/s1

IUPAC InChI key

SOCJRKDNYUYZLL-QUCCMNQESA-N
WR9

wwPDB Information

Atom count

62 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-14

Last modified at

2023-10-06

Status

Released

Obsoleted

Not Assigned