Chemical Components in the PDB

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XQS : Summary

Code

XQS

One-letter code

X

Molecule name

sibrafiban (active form)

Synonyms

({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid
Ro-44-3888

Systematic names

ProgramVersionName
ACDLabs 12.01 ({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid
OpenEye OEToolkits 2.0.7 2-[1-[(2~{S})-2-[(4-carbamimidoylphenyl)carbonylamino]propanoyl]piperidin-4-yl]oxyethanoic acid

Formula

C18 H24 N4 O5

Formal charge

0

Molecular weight

376.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(OCC(O)=O)CCN(CC1)C(=O)C(NC(c2ccc(/C(N)=N)cc2)=O)C
SMILES CACTVS 3.385 C[CH](NC(=O)c1ccc(cc1)C(N)=N)C(=O)N2CCC(CC2)OCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)N1CCC(CC1)OCC(=O)O)NC(=O)c2ccc(cc2)C(=N)N
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)c1ccc(cc1)C(N)=N)C(=O)N2CCC(CC2)OCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/c1ccc(cc1)C(=O)N[C@@H](C)C(=O)N2CCC(CC2)OCC(=O)O)\N

IUPAC InChI

InChI=1S/C18H24N4O5/c1-11(21-17(25)13-4-2-12(3-5-13)16(19)20)18(26)22-8-6-14(7-9-22)27-10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,21,25)(H,23,24)/t11-/m0/s1

IUPAC InChI key

BHOGTSLQMNCJHA-NSHDSACASA-N
XQS

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-04

Last modified at

2022-06-10

Status

Released

Obsoleted

Not Assigned