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Details

Stereochemistry ABSOLUTE
Molecular Formula C77H110N18O18
Molecular Weight 1575.8071
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NeoBOMB1

SMILES

CC(C)CC(CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)COCC(=O)NC5=CC=C(CNC(=O)CN6CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC6)C=C5)C(C)C

InChI

InChIKey=LDDCOMQLHFUMLP-IGEKPEAISA-N
InChI=1S/C77H110N18O18/c1-47(2)31-55(32-48(3)4)86-75(110)62(35-56-38-79-46-83-56)87-64(97)39-82-77(112)71(49(5)6)91-72(107)50(7)84-74(109)61(34-53-37-80-58-16-12-11-15-57(53)58)90-73(108)59(21-22-63(78)96)89-76(111)60(33-51-13-9-8-10-14-51)88-67(100)45-113-44-66(99)85-54-19-17-52(18-20-54)36-81-65(98)40-92-23-25-93(41-68(101)102)27-29-95(43-70(105)106)30-28-94(26-24-92)42-69(103)104/h8-20,37-38,46-50,55,59-62,71,80H,21-36,39-45H2,1-7H3,(H2,78,96)(H,79,83)(H,81,98)(H,82,112)(H,84,109)(H,85,99)(H,86,110)(H,87,97)(H,88,100)(H,89,111)(H,90,108)(H,91,107)(H,101,102)(H,103,104)(H,105,106)/t50-,59-,60+,61-,62-,71-/m0/s1

HIDE SMILES / InChI

Molecular Formula C77H110N18O18
Molecular Weight 1575.8071
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 16:14:41 GMT 2025
Edited
by admin
on Wed Apr 02 16:14:41 GMT 2025
Record UNII
VK5PG44T5V
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DOTA-PABZA-DIG-DPHE-GLN-TRP-ALA-VAL-GLY-HIS-NHCH(CH2CH(CH3)2)2
Preferred Name English
NeoBOMB1
Common Name English
Code System Code Type Description
SMS_ID
300000048894
Created by admin on Wed Apr 02 16:14:41 GMT 2025 , Edited by admin on Wed Apr 02 16:14:41 GMT 2025
PRIMARY
FDA UNII
VK5PG44T5V
Created by admin on Wed Apr 02 16:14:41 GMT 2025 , Edited by admin on Wed Apr 02 16:14:41 GMT 2025
PRIMARY
CAS
2255342-28-8
Created by admin on Wed Apr 02 16:14:41 GMT 2025 , Edited by admin on Wed Apr 02 16:14:41 GMT 2025
PRIMARY
PUBCHEM
73438549
Created by admin on Wed Apr 02 16:14:41 GMT 2025 , Edited by admin on Wed Apr 02 16:14:41 GMT 2025
PRIMARY
Related Record Type Details
TARGET->LIGAND
LABELED -> NON-LABELED
LABELED -> NON-LABELED