JMV458   Click here for help

GtoPdb Ligand ID: 1572

Synonyms: JMV 458 | JMV-458
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CCC(C(C(=O)NC(C(=O)O)CC(C)C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)CCCN=C(N)N)CCCN=C(N)N)C
Isomeric SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCN=C(N)N)CCCN=C(N)N)C
InChI InChI=1S/C45H73N13O9/c1-8-26(4)35(39(62)55-33(41(64)65)22-25(2)3)57-37(60)32(23-27-24-52-29-15-10-9-14-28(27)29)54-38(61)34-18-13-21-58(34)40(63)31(17-12-20-51-43(48)49)53-36(59)30(16-11-19-50-42(46)47)56-44(66)67-45(5,6)7/h9-10,14-15,24-26,30-35,52H,8,11-13,16-23H2,1-7H3,(H,53,59)(H,54,61)(H,55,62)(H,56,66)(H,57,60)(H,64,65)(H4,46,47,50)(H4,48,49,51)/t26-,30-,31-,32-,33-,34-,35-/m0/s1
InChI Key KOHSYJYVCLITLX-OLPQHFNPSA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Synonyms Click here for help
JMV 458 | JMV-458
Database Links Click here for help
CAS Registry No. 153723-53-6
GtoPdb PubChem SID 135652226
PubChem CID 5311320
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