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cyclo[Ala-Tyr-Ser-Bip-Pro-Pro-Ile-Cys(1)-Phe-Pro-Asp-Gly-Phe-Cys(1)]

PubChem CID
155533917
Structure
cyclo[Ala-Tyr-Ser-Bip-Pro-Pro-Ile-Cys(1)-Phe-Pro-Asp-Gly-Phe-Cys(1)]_small.png
Molecular Formula
Synonyms
  • CHEMBL4469390
  • BDBM50520058
Molecular Weight
1619.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2021-02-17
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
cyclo[Ala-Tyr-Ser-Bip-Pro-Pro-Ile-Cys(1)-Phe-Pro-Asp-Gly-Phe-Cys(1)].png

1.2 3D Status

Conformer generation is disallowed since too many atoms

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
cyclo[Ala-Tyr-Ser-Bip-Pro-Pro-Ile-Cys(1)-Phe-Pro-Asp-Gly-Phe-Cys(1)]
HELM
PEPTIDE1{A.Y.S.[*C(=O)[C@H](Cc1ccc(cc1)c2ccccc2)N* |$_R2;;;;;;;;;;;;;;;;;;_R1$|].P.P.I.C.F.P.D.G.F.C}$PEPTIDE1,PEPTIDE1,8:R3-14:R3|PEPTIDE1,PEPTIDE1,14:R2-1:R1$$$
IUPAC
cyclo[L-alanyl-L-tyrosyl-L-seryl-3-biphenyl-4-yl-L-alanyl-L-prolyl-L-prolyl-L-isoleucyl-L-cysteinyl-L-phenylalanyl-L-prolyl-L-alpha-aspartyl-glycyl-L-phenylalanyl-L-cysteinyl] (8->14)-disulfide

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-34,49-dibenzyl-4-[(2S)-butan-2-yl]-22-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-28-methyl-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C81H98N14O18S2/c1-4-46(2)68-78(110)91-62-45-115-114-44-61(90-71(103)55(37-48-17-8-5-9-18-48)84-66(98)42-82-70(102)57(41-67(99)100)86-76(108)63-23-14-34-93(63)79(111)58(88-75(62)107)39-49-19-10-6-11-20-49)74(106)83-47(3)69(101)85-56(38-51-28-32-54(97)33-29-51)72(104)89-60(43-96)73(105)87-59(40-50-26-30-53(31-27-50)52-21-12-7-13-22-52)80(112)95-36-16-25-65(95)81(113)94-35-15-24-64(94)77(109)92-68/h5-13,17-22,26-33,46-47,55-65,68,96-97H,4,14-16,23-25,34-45H2,1-3H3,(H,82,102)(H,83,106)(H,84,98)(H,85,101)(H,86,108)(H,87,105)(H,88,107)(H,89,104)(H,90,103)(H,91,110)(H,92,109)(H,99,100)/t46-,47-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

ZBVDAILDYSBUAI-IPGQWSIKSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)CC5=CC=C(C=C5)C6=CC=CC=C6)CO)CC7=CC=C(C=C7)O)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]8CCCN8C(=O)[C@@H](NC2=O)CC9=CC=CC=C9)CC(=O)O)CC1=CC=CC=C1
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C81H98N14O18S2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 ChEMBL ID

3.3.2 Pharos Ligand ID

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
1619.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
20
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
1618.66249468 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1618.66249468 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
509Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
115
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
3420
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
14
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.01.04)

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
  3. PubChem
  4. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS