PRD_001022

(2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic acid

Created: 2012-09-11
Last modified:  2023-11-03

PRD_001022 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3U4W.

Chemical Details

Formal Charge0
Atom Count98
Chiral Atom Count4
Bond Count101
Aromatic Bond Count12
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2S,5S,8S,13S)-2-(cyclohexylmethyl)-3,6,9,15,18-pentakis(oxidanylidene)-5-(phenylmethyl)-8-[3-(pyrazin-2-ylcarbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxylic acid
FormulaC36 H46 N8 O8
Molecular Weight718.799
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C1NC(=O)C=CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC1)CCCNC(=O)c2nccnc2)Cc3ccccc3)CC4CCCCC4
SMILESCACTVS3.370OC(=O)[CH]1CCNC(=O)[CH](CCCNC(=O)c2cnccn2)NC(=O)[CH](Cc3ccccc3)NC(=O)[CH](CC4CCCCC4)NC(=O)C=CC(=O)N1
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CC2C(=O)NC(C(=O)NCCC(NC(=O)C=CC(=O)NC(C(=O)N2)CC3CCCCC3)C(=O)O)CCCNC(=O)c4cnccn4
Canonical SMILESCACTVS3.370 OC(=O)[C@@H]1CCNC(=O)[C@H](CCCNC(=O)c2cnccn2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC4CCCCC4)NC(=O)\C=C/C(=O)N1
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)NCC[C@H](NC(=O)C=CC(=O)N[C@H](C(=O)N2)CC3CCCCC3)C(=O)O)CCCNC(=O)c4cnccn4
InChIInChI1.03 InChI=1S/C36H46N8O8/c45-30-13-14-31(46)42-27(20-23-8-3-1-4-9-23)34(49)44-28(21-24-10-5-2-6-11-24)35(50)43-25(32(47)40-17-15-26(41-30)36(51)52)12-7-16-39-33(48)29-22-37-18-19-38-29/h2,5-6,10-11,13-14,18-19,22-23,25-28H,1,3-4,7-9,12,15-17,20-21H2,(H,39,48)(H,40,47)(H,41,45)(H,42,46)(H,43,50)(H,44,49)(H,51,52)
InChIKeyInChI1.03 LHFIQSGZMYMEJJ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 56593376