PMX53   Click here for help

GtoPdb Ligand ID: 579

Synonyms: Ac-(cyclo-2,6)-F-[OPdChaWR] | PMX 53 | PMX-53
Comment: PMX53 is a C5aR antagonist [1,3].
Click here for help
2D Structure
Click here for help
Click here for structure editor
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES NC(=NCCCC1NC(=O)C(NC(=O)C(CC2CCCCC2)NC(=O)C2N(C(=O)C(CCCNC1=O)NC(=O)C(Cc1ccccc1)NC(=O)C)CCC2)Cc1c[nH]c2c1cccc2)N
Isomeric SMILES NC(=NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H]2N(C(=O)[C@H](CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C)CCC2)Cc1c[nH]c2c1cccc2)N
InChI InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
InChI Key YOKBGCTZYPOSQM-HPSWDUTRSA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
(2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
Synonyms Click here for help
Ac-(cyclo-2,6)-F-[OPdChaWR] | PMX 53 | PMX-53
Database Links Click here for help
CAS Registry No. 219639-75-5 (source: Scifinder)
ChEMBL Ligand CHEMBL41547
GtoPdb PubChem SID 178100219
PubChem CID 6918468
Search Google for chemical match using the InChIKey YOKBGCTZYPOSQM-HPSWDUTRSA-N
Search Google for chemicals with the same backbone YOKBGCTZYPOSQM
Search UniChem for chemical match using the InChIKey YOKBGCTZYPOSQM-HPSWDUTRSA-N
Search UniChem for chemicals with the same backbone YOKBGCTZYPOSQM