ONZIGOLIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C86H116N16O12S4
Molecular Weight	1694.201
Optical Activity	UNSPECIFIED
Defined Stereocenters	15 / 15
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]12CC3=CNC4=C3C(=CC=C4)[C@@]1([H])C[C@@H](CSCC(=O)NCCCC[C@@H](NC(=O)CSC[C@H]5CN(CCC)[C@]6([H])CC7=CNC8=C7C(=CC=C8)[C@@]6([H])C5)C(=O)N[C@H]9CSSC[C@H](NC(=O)[C@H](CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC%10=CNC%11=C%10C=CC=C%11)NC(=O)[C@H](CC%12=CC=C(O)C=C%12)NC9=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)CN2CCC

InChI

InChIKey=WLBJBODHTIKYSL-JFPOTJHNSA-N

InChI=1S/C86H116N16O12S4/c1-5-30-101-41-51(32-60-58-17-14-22-64-76(58)54(39-91-64)36-72(60)101)43-115-47-74(105)89-29-13-11-21-66(93-75(106)48-116-44-52-33-61-59-18-15-23-65-77(59)55(40-92-65)37-73(61)102(42-52)31-6-2)81(109)99-70-45-117-118-46-71(86(114)100-78(49(4)103)79(88)107)98-80(108)62(7-3)94-82(110)67(20-10-12-28-87)95-84(112)69(35-53-38-90-63-19-9-8-16-57(53)63)97-83(111)68(96-85(70)113)34-50-24-26-56(104)27-25-50/h8-9,14-19,22-27,38-40,49,51-52,60-62,66-73,78,90-92,103-104H,5-7,10-13,20-21,28-37,41-48,87H2,1-4H3,(H2,88,107)(H,89,105)(H,93,106)(H,94,110)(H,95,112)(H,96,113)(H,97,111)(H,98,108)(H,99,109)(H,100,114)/t49-,51-,52-,60-,61-,62+,66-,67+,68+,69-,70+,71+,72-,73-,78+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C86H116N16O12S4
Molecular Weight	1694.201
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	15 / 15
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:35:14 GMT 2023` Edited by `admin` on `Sat Dec 16 18:35:14 GMT 2023`
Record UNII	L32IM11DV4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ONZIGOLIDE

Official Name

English

BIM-23A760

Code

English

DOPASTATIN

Common Name

English

TBR-760

Code

English

onzigolide [INN]

Common Name

English

L-THREONINAMIDE, N2,N6-BIS(((((8.BETA.)-6-PROPYLERGOLIN-8-YL)METHYL)THIO)ACETYL)-D-LYSYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-(2S)-2-AMINOBUTANOYL-L-CYSTEINYL-, CYCLIC (2->7)-DISULFIDE

Systematic Name

English

L-THREONINAMIDE, N2,N6-BIS(2-((((8.BETA.)-6-PROPYLERGOLIN-8-YL)METHYL)THIO)ACETYL)-D-LYSYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-(2S)-2-AMINOBUTANOYL-L-CYSTEINYL-, CYCLIC (2->7)-DISULFIDE

Systematic Name

English

Code System Code Type Description

INN

11439