Chemical Components in the PDB

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BCZ : Summary

Code

BCZ

One-letter code

X

Molecule name

3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-CYCLOPENTANECARBOXYLIC ACID

Synonyms

BCX-1812

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,2S,3R,4R)-3-[(1S)-1-(acetylamino)-2-ethylbutyl]-4-carbamimidamido-2-hydroxycyclopentanecarboxylic acid
OpenEye OEToolkits 1.5.0 (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethyl-butyl]-4-carbamimidamido-2-hydroxy-cyclopentane-1-carboxylic acid

Formula

C15 H28 N4 O4

Formal charge

0

Molecular weight

328.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1CC(NC(=[N@H])N)C(C(NC(=O)C)C(CC)CC)C1O
SMILES CACTVS 3.341 CCC(CC)[CH](NC(C)=O)[CH]1[CH](O)[CH](C[CH]1NC(N)=N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCC(CC)C(C1C(CC(C1O)C(=O)O)NC(=N)N)NC(=O)C
Canonical SMILES CACTVS 3.341 CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)NC(=N)N)NC(=O)C

IUPAC InChI

InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1

IUPAC InChI key

XRQDFNLINLXZLB-CKIKVBCHSA-N
BCZ

wwPDB Information

Atom count

51 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-03-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned