labradimil   Click here for help

GtoPdb Ligand ID: 672

Synonyms: [Hyp3,Thi5,4-Me-Tyr8ψ(CH2-NH)Arg9]bradykinin | cereport | lobradimil | RMP-7
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)CC(NC(=O)C1CCCN1C(=O)C(NC(=O)C(Cc1cccs1)NC(=O)CNC(=O)C1CC(CN1C(=O)C1CCCN1C(=O)C(CCCN=C(N)N)N)O)CO)CNC(C(=O)O)CCCN=C(N)N
Isomeric SMILES COc1ccc(cc1)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)N)O)CO)CN[C@H](C(=O)O)CCCN=C(N)N
InChI InChI=1S/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)/t29-,30+,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChI Key IDXCXSCCZNCXCL-XMADEQCMSA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid
International Nonproprietary Names Click here for help
INN number INN
7745 labradimil
Synonyms Click here for help
[Hyp3,Thi5,4-Me-Tyr8ψ(CH2-NH)Arg9]bradykinin | cereport | lobradimil | RMP-7
Database Links Click here for help
CAS Registry No. 159768-75-9 (source: Scifinder)
ChEMBL Ligand CHEMBL2105864
GtoPdb PubChem SID 135652255
PubChem CID 6918284
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