U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C86H138N22O18.Cu
Molecular Weight 1835.0803
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SAR-BBN Cu-67

SMILES

[67Cu++].CC(C)C[C@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC(=O)N[C@]56CNCCNC[C@](C)(CNCCNC5)C[N-]CC[N-]C6)C(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O

InChI

InChIKey=AHIJGVREOOOXRL-WKBGJLSTSA-N
InChI=1S/C86H138N22O18.Cu/c1-55(2)39-65(70(109)44-75(114)101-66(78(88)116)40-56(3)4)105-83(121)69(43-61-46-95-54-99-61)103-76(115)47-98-84(122)77(57(5)6)107-79(117)58(7)100-81(119)68(42-60-45-97-63-18-13-12-17-62(60)63)106-80(118)64(21-22-71(87)110)104-82(120)67(41-59-15-10-9-11-16-59)102-73(112)23-31-123-33-35-125-37-38-126-36-34-124-32-30-96-72(111)19-14-20-74(113)108-86-51-92-27-24-89-48-85(8,49-90-25-28-93-52-86)50-91-26-29-94-53-86;/h9-13,15-18,45-46,54-58,64-70,77,89-90,92-93,97,109H,14,19-44,47-53H2,1-8H3,(H2,87,110)(H2,88,116)(H,95,99)(H,96,111)(H,98,122)(H,100,119)(H,101,114)(H,102,112)(H,103,115)(H,104,120)(H,105,121)(H,106,118)(H,107,117)(H,108,113);/q-2;+2/t58-,64-,65-,66-,67+,68-,69-,70-,77-,85-,86-;/m0./s1/i;1+3

HIDE SMILES / InChI

Approval Year

Name Type Language
SAR-BBN Cu-67
Code English
Cu-67 SAR-BBN
Code English
67Cu SAR-BBN
Code English
Code System Code Type Description
FDA UNII
AH8H29S85W
Created by admin on Sat Dec 16 19:13:04 GMT 2023 , Edited by admin on Sat Dec 16 19:13:04 GMT 2023
PRIMARY