Structure of PDB 4amz Chain A Binding Site BS01 |
| >4amz Chain A (length=710) Species: 9823 (Sus scrofa)
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MLSFQYPDVYRDETAIQDYHGHKVCDPYAWLEDPDSEQTKAFVEAQNKIT
VPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVL
YVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDW
VTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGT
ETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLS
IREGCDPVNRLWYCDLQQESNGITGILKWVKLIDNFEGEYDYVTNEGTVF
TFKTNRHSPNYRLINIDFTDPEESKWKVLVPEHEKDVLEWVACVRSNFLV
LCYLHDVKNTLQLHDLATGALLKIFPLEVGSVVGYSGQKKDTEIFYQFTS
FLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKI
PMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVSRLIFVRHMGGVLA
VANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTI
NGGSNGGLLVATCANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYG
CSDSKQHFEWLIKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSL
KFIATLQYIVGRSRKQNNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFI
ARCLNIDWIP |
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| Ligand ID | 2P4 |
| InChI | InChI=1S/C20H26N2O4/c23-13-18(24)17-10-5-11-22(17)20(26)16-9-4-8-15(16)19(25)21-12-14-6-2-1-3-7-14/h1-3,6-8,16-18,23-24H,4-5,9-13H2,(H,21,25)/t16-,17+,18+/m1/s1 |
| InChIKey | YWYIBAJVRQWUCG-SQNIBIBYSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.370 | OC[CH](O)[CH]1CCCN1C(=O)[CH]2CCC=C2C(=O)NCc3ccccc3 | | ACDLabs 12.01 | O=C(N1C(C(O)CO)CCC1)C3C(C(=O)NCc2ccccc2)=CCC3 | | OpenEye OEToolkits 1.7.6 | c1ccc(cc1)CNC(=O)C2=CCC[C@H]2C(=O)N3CCC[C@H]3[C@H](CO)O | | CACTVS 3.370 | OC[C@H](O)[C@@H]1CCCN1C(=O)[C@@H]2CCC=C2C(=O)NCc3ccccc3 | | OpenEye OEToolkits 1.7.6 | c1ccc(cc1)CNC(=O)C2=CCCC2C(=O)N3CCCC3C(CO)O |
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| Formula | C20 H26 N2 O4 |
| Name | (5R)-N-benzyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)cyclopent-1-ene-1-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000095920865
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| PDB chain | 4amz Chain A Residue 791
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