ANCOVENIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C85H121N23O25S3
Molecular Weight	1961.204
Optical Activity	UNSPECIFIED
Defined Stereocenters	18 / 18
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C(=C)NC(=O)[C@@H]4CS[C@@H](C)[C@@H](NC1=O)C(=O)N[C@@H](CC5=CNC6=C5C=CC=C6)C(=O)N[C@@H](CO)C(=O)N[C@H]7CSC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CS[C@@H](C)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC7=O)C(=O)N[C@@H](CCCCN)C(O)=O)C(C)C)C(=O)N4

InChI

InChIKey=DEEOVDONDDERBX-MUDWFXPSSA-N

InChI=1S/C85H121N23O25S3/c1-39(2)26-51-75(122)106-68-43(7)136-38-59(78(125)93-41(5)69(116)97-52(27-44-16-9-8-10-17-44)71(118)92-33-64(113)108-25-15-21-60(108)81(128)99-51)104-80(127)58-37-134-36-57(103-77(124)56(34-109)101-74(121)53(100-84(68)131)28-45-31-90-48-19-12-11-18-46(45)48)79(126)98-55(30-65(114)115)72(119)91-32-63(112)94-54(29-62(89)111)76(123)107-67(83(130)96-50(85(132)133)20-13-14-24-86)42(6)135-35-47(87)70(117)105-66(40(3)4)82(129)95-49(73(120)102-58)22-23-61(88)110/h8-12,16-19,31,39-40,42-43,47,49-60,66-68,90,109H,5,13-15,20-30,32-38,86-87H2,1-4,6-7H3,(H2,88,110)(H2,89,111)(H,91,119)(H,92,118)(H,93,125)(H,94,112)(H,95,129)(H,96,130)(H,97,116)(H,98,126)(H,99,128)(H,100,131)(H,101,121)(H,102,120)(H,103,124)(H,104,127)(H,105,117)(H,106,122)(H,107,123)(H,114,115)(H,132,133)/t42-,43-,47-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,60-,66-,67+,68+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C85H121N23O25S3
Molecular Weight	1961.204
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	18 / 18
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 17:51:07 GMT 2023` Edited by `admin` on `Fri Dec 15 17:51:07 GMT 2023`
Record UNII	CP395ET6E9
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ANCOVENIN

Common Name

English

L-LYSINE, L-CYSTEINYL-L-VALYL-L-GLUTAMINYL-D-CYSTEINYL-L-CYSTEINYL-2,3-DIDEHYDROALANYL-L-PHENYLALANYLGLYCYL-L-PROLYL-L-LEUCYL-(2S,3S)-2-AMINO-3-MERCAPTOBUTANOYL-L-TRYPTOPHYL-L-SERYL-L-CYSTEINYL-L-.ALPHA.-ASPARTYLGLYCYL-L-ASPARAGINYL-(2S,3S)-2-AMINO-3-MER

Systematic Name

English

CYS-VAL-GLN-D-CYS-CYS-2,3-DIDEHYDRO-ALA-PHE-ALA-GLY-PRO-LEU-(2S,3S)-2-AMINO-3-MERCAPTOBUTANOYL-TRP-SER-CYS-ASP-GLY-ASN-(2S,3S)-2-AMINO-3-MERCAPTOBUTANOYL-LYS CYCLIC (1->18),(4->14),(5->11)-TRIS(THIOETHER)

Common Name

English

Code System Code Type Description

FDA UNII

CP395ET6E9

Created by admin on Fri Dec 15 17:51:07 GMT 2023 , Edited by admin on Fri Dec 15 17:51:07 GMT 2023

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CAS

88201-41-6

Created by admin on Fri Dec 15 17:51:07 GMT 2023 , Edited by admin on Fri Dec 15 17:51:07 GMT 2023

PRIMARY

PUBCHEM

139593530

Created by admin on Fri Dec 15 17:51:07 GMT 2023 , Edited by admin on Fri Dec 15 17:51:07 GMT 2023

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EPA CompTox

DTXSID30236890

Created by admin on Fri Dec 15 17:51:07 GMT 2023 , Edited by admin on Fri Dec 15 17:51:07 GMT 2023

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