[Val4]AVP   Click here for help

GtoPdb Ligand ID: 2180

Abbreviated name: VDAVP
Synonyms: 4-Val-argipressin
Comment: Synthetic analogue of AVP. Note that the ChEMBL links record alternative stereoisomers of this compound.
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES NC(=O)CC1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CSSCC(NC1=O)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)N)CCCN=C(N)N)N)Cc1ccc(cc1)O)Cc1ccccc1)C(C)C
Isomeric SMILES NC(=O)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)NCC(=O)N)CCCN=C(N)N)N)Cc1ccc(cc1)O)Cc1ccccc1)C(C)C
InChI InChI=1S/C46H66N14O11S2/c1-24(2)37-44(70)57-32(20-35(48)62)41(67)58-33(45(71)60-17-7-11-34(60)43(69)54-29(10-6-16-52-46(50)51)39(65)53-21-36(49)63)23-73-72-22-28(47)38(64)55-30(19-26-12-14-27(61)15-13-26)40(66)56-31(42(68)59-37)18-25-8-4-3-5-9-25/h3-5,8-9,12-15,24,28-34,37,61H,6-7,10-11,16-23,47H2,1-2H3,(H2,48,62)(H2,49,63)(H,53,65)(H,54,69)(H,55,64)(H,56,66)(H,57,70)(H,58,67)(H,59,68)(H4,50,51,52)/t28-,29+,30-,31-,32-,33-,34-,37-/m0/s1
InChI Key JITASQOSGITBPR-FMCGBTBPSA-N
Classification Click here for help
Compound class Peptide or derivative
Synonyms Click here for help
4-Val-argipressin
Database Links Click here for help
ChEMBL Ligand CHEMBL3274309
GtoPdb PubChem SID 135652631
PubChem CID 171113
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