NPC 17731   Click here for help

GtoPdb Ligand ID: 657

Synonyms: D-Arg[Hyp3,trans-4-propoxy-D-proline(transpropyl)7,Oic8]bradykinin | NPC-17731 | NPC17731
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CCCOC1CNC(C1)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)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C1NCC(C1)O)CO)C(=O)O)C(=O)C1NC2C(C1)CCCC2
Isomeric SMILES CCCO[C@@H]1CN[C@H](C1)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)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1NCC(C1)O)CO)C(=O)O)C(=O)C1N[C@@H]2[C@H](C1)CCCC2
InChI InChI=1S/C59H95N19O14/c1-2-23-92-35-27-42(71-29-35)53(88)78(54(89)43-25-33-13-6-7-15-38(33)73-43)59(55(90)91,48(83)44(31-79)76-51(86)41(24-32-11-4-3-5-12-32)74-46(81)30-72-50(85)40-26-34(80)28-70-40)36(18-21-69-58(65)66)47(82)45-17-10-22-77(45)52(87)39(16-9-20-68-57(63)64)75-49(84)37(60)14-8-19-67-56(61)62/h3-5,11-12,33-45,70-71,73,79-80H,2,6-10,13-31,60H2,1H3,(H,72,85)(H,74,81)(H,75,84)(H,76,86)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,34?,35-,36?,37+,38-,39-,40-,41-,42+,43?,44-,45-,59-/m0/s1
InChI Key WYWZCALINPVKJW-KOCZGPIPSA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
(2S,4S)-2-[[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-[(2R,4S)-4-propoxypyrrolidine-2-carbonyl]amino]-2-[1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-5-hydroxy-4-[[(2S)-2-[[2-[[(2S)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-oxopentanoic acid
Synonyms Click here for help
D-Arg[Hyp3,trans-4-propoxy-D-proline(transpropyl)7,Oic8]bradykinin | NPC-17731 | NPC17731
Database Links Click here for help
CAS Registry No. 147267-10-5 (source: Scifinder)
GtoPdb PubChem SID 135652337
PubChem CID 3081308
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