Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

PRD_002214

Summary
Name:
Formula:C35 H48 N6 O8
Fomular weight:680.791
Component type:peptide-like
Polymer sequences:02J, ALA, VAL, LEU, PJE, 010
Non-polymer components:
BIRD class:Inhibitor
Represented as:polymer

ProgramVersionName
OpenEye OEToolkits2.0.4(phenylmethyl) (4~{S})-4-[[(2~{S})-4-methyl-2-[[(2~{S})-3-methyl-2-[[(2~{S})-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/t23-,25-,26+,27-,30-/m0/s1
InChIKeyInChI1.06IDBWWEGDLCFCTD-RQTMNGPMSA-N
SMILES_CANONICALCACTVS3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(C)on1)C(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)\C=C/C(=O)OCc3ccccc3
SMILESCACTVS3.385CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](C)NC(=O)c1cc(C)on1)C(C)C)C(=O)N[CH](C[CH]2CCNC2=O)C=CC(=O)OCc3ccccc3
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(no1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=CC(=O)OCc3ccccc3
SMILESOpenEye OEToolkits2.0.7Cc1cc(no1)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C=CC(=O)OCc3ccccc3

217705

數據於2024-03-27公開中

PDB statisticsPDBj update infoContact PDBjnumon