PRD_002272

Capreomycin 1B

Created:2017-05-19
Last modified:  2020-08-12

PRD_002272 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5V93.

Chemical Details

Formal Charge0
Atom Count90
Chiral Atom Count6
Bond Count91
Aromatic Bond Count0

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

Chemical Component Summary

NameCapreomycin 1B
Systematic Name (OpenEye OEToolkits)(3~{S})-~{N}-[[(2~{S},5~{S},8~{Z},15~{S})-8-[(aminocarbonylamino)methylidene]-15-azanyl-11-[(4~{R})-2-azanyl-1,4,5,6-tetrahydropyrimidin-4-yl]-2-methyl-3,6,9,12,16-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]-3,6-bis(azanyl)hexanamide
FormulaC25 H44 N14 O7
Molecular Weight652.706
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(=O)(CC(N)CCCN)NCC1NC(C(NC(C(N)CNC(C(NC(=O)/C(NC1=O)=C/NC(=O)N)C2N=C(NCC2)N)=O)=O)C)=O
SMILESCACTVS3.385C[CH]1NC(=O)[CH](N)CNC(=O)[CH](NC(=O)C(NC(=O)[CH](CNC(=O)C[CH](N)CCCN)NC1=O)=CNC(N)=O)[CH]2CCNC(=N2)N
SMILESOpenEye OEToolkits2.0.7CC1C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)NC(C(=O)NCC(C(=O)N1)N)C2CCNC(=N2)N)CNC(=O)CC(CCCN)N
Canonical SMILESCACTVS3.385 C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O)=C\NC(N)=O)[C@H]2CCNC(=N2)N
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]1C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N[C@H](C(=O)NC[C@@H](C(=O)N1)N)[C@H]2CCNC(=N2)N)CNC(=O)C[C@H](CCCN)N
InChIInChI1.06 InChI=1S/C25H44N14O7/c1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46)/b16-10-/t11-,12-,13-,14+,15-,18-/m0/s1
InChIKeyInChI1.06 FRXNXDHFQYZYNA-GOTGUIIGSA-N

Related Resource References

Resource NameReference
PubChem 3034057, 135508550
ChEMBL CHEMBL4074922