Chemical Components in the PDB

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N9U : Summary

Code

N9U

One-letter code

X

Molecule name

Roxifiban

Synonyms

N-(butoxycarbonyl)-3-{2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-L-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(butoxycarbonyl)-3-{2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-L-alanine
OpenEye OEToolkits 2.0.7 (2~{S})-2-(butoxycarbonylamino)-3-[2-[(5~{R})-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanoylamino]propanoic acid

Formula

C20 H27 N5 O6

Formal charge

0

Molecular weight

433.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC(=O)OCCCC)CNC(=O)CC1CC(=NO1)c1ccc(cc1)C(=N)N
SMILES CACTVS 3.385 CCCCOC(=O)N[CH](CNC(=O)C[CH]1CC(=NO1)c2ccc(cc2)C(N)=N)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCOC(=O)NC(CNC(=O)CC1CC(=NO1)c2ccc(cc2)C(=N)N)C(=O)O
Canonical SMILES CACTVS 3.385 CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)C(N)=N)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\c1ccc(cc1)C2=NO[C@H](C2)CC(=O)NC[C@@H](C(=O)O)NC(=O)OCCCC)/N

IUPAC InChI

InChI=1S/C20H27N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28)/t14-,16+/m1/s1

IUPAC InChI key

SRRJCHGGTPFZSS-ZBFHGGJFSA-N
N9U

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-28

Last modified at

2022-08-12

Status

Released

Obsoleted

Not Assigned