NPC-349   Click here for help

GtoPdb Ligand ID: 675

Synonyms: [D-Arg0,Hyp2,3,Thi5,8,D-Phe7]bradykinin | NPC 349
Comment: Synthetic analogue of bradykinin
Click here for help
2D Structure
Click here for help
Click here for structure editor
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCC(C(=O)NC(C(=O)N(C(C(C(=O)C1CCCN1C(=O)C(NC(=O)C(CCCN=C(N)N)N)CCCN=C(N)N)CCN=C(N)N)(C(=O)CNC(=O)C1NCC(C1)O)C(=O)O)C(=O)C(Cc1cccs1)N)Cc1ccccc1)NC(=O)C(Cc1cccs1)N
Isomeric SMILES OC[C@@H](C(=O)N[C@@H](C(=O)N([C@](C(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](CCCN=C(N)N)N)CCCN=C(N)N)CCN=C(N)N)(C(=O)CNC(=O)[C@H]1NC[C@@H](C1)O)C(=O)O)C(=O)[C@H](Cc1cccs1)N)Cc1ccccc1)NC(=O)[C@H](Cc1cccs1)N
InChI InChI=1S/C56H83N19O13S2/c57-35(13-4-17-66-53(60)61)45(80)71-38(14-5-18-67-54(62)63)50(85)74-20-6-15-42(74)44(79)34(16-19-68-55(64)65)56(52(87)88,43(78)28-70-47(82)39-24-31(77)27-69-39)75(49(84)37(59)26-33-12-8-22-90-33)51(86)40(23-30-9-2-1-3-10-30)72-48(83)41(29-76)73-46(81)36(58)25-32-11-7-21-89-32/h1-3,7-12,21-22,31,34-42,69,76-77H,4-6,13-20,23-29,57-59H2,(H,70,82)(H,71,80)(H,72,83)(H,73,81)(H,87,88)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t31-,34?,35-,36+,37+,38+,39+,40-,41+,42+,56-/m1/s1
InChI Key MHBUKMPYIGAURU-WIDHDRDXSA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
(2R)-3-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-2-[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pentanoic acid
Synonyms Click here for help
[D-Arg0,Hyp2,3,Thi5,8,D-Phe7]bradykinin | NPC 349
Database Links Click here for help
CAS Registry No. 103412-42-6 (source: Scifinder)
GtoPdb PubChem SID 135652339
PubChem CID 123973
Search Google for chemical match using the InChIKey MHBUKMPYIGAURU-WIDHDRDXSA-N
Search Google for chemicals with the same backbone MHBUKMPYIGAURU
Search UniChem for chemical match using the InChIKey MHBUKMPYIGAURU-WIDHDRDXSA-N
Search UniChem for chemicals with the same backbone MHBUKMPYIGAURU