Structure of PDB 7lcg Chain E Binding Site BS01 |
| >7lcg Chain E (length=496) Species: 64286 (Usutu virus)
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FNCLGMSNRDFLEGATWVDVVLEGDSCITIMAKDKPTIDIKMMETEATNL
AEVRSYCYLATVSDVSTVSNCPTTGEAHNPKRAEDTYVCKSGVTDRGWGN
GCGLFGKGSIDTCANFTCSLKAVGRMIQPENVKYEVGIFIHGSTSSDTHG
NYSSQLGASQAGRFTITPNSPAITVKMGDYGEISVECEPRNGLNTEAYYI
MSVGTKHFLVHREWFNDLALPWTSPASSNWRNREILLEFEEPHATKQSVV
ALGSQEGALHQALAGAVPVSFSSSVKLTSGHLKCRVKMEKLTLKGTTYGM
CTEKFSFAKNPADTGHSTVVLELQYTGSDGPCKIPISIVASLSDLTPIGR
MVTANPYVASSEANAKVLVEMEPPFGDSYIVVGRGDKQINHHWHKAGSSI
GKAFITTIKGAQRLAALGDPAWDFGSVGGIFNSVGKAVHQVFGGAFRTLF
GGMSWITQGLMGALLLWMGVNARDRSIALVMLATGGVLLFLATSVH |
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| Ligand ID | 0SM |
| InChI | InChI=1S/C27H57N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)28-26(25(2)30)24-35-36(32,33)34-23-22-29(3,4)5/h25-26,30H,6-24H2,1-5H3,(H-,28,31,32,33)/p+1/t25-,26-/m0/s1 |
| InChIKey | HJYAGZCWSLDECN-UIOOFZCWSA-O |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCCCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](C)O | | CACTVS 3.385 | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@H](C)O | | OpenEye OEToolkits 1.9.2 | CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C)O | | ACDLabs 12.01 | O=P(OCC(NC(=O)CCCCCCCCCCCCCCCCC)C(O)C)(OCC[N+](C)(C)C)O | | OpenEye OEToolkits 1.9.2 | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](C)O |
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| Formula | C27 H58 N2 O6 P |
| Name | TRIMETHYL-[2-[[(2S,3S)-2-(OCTADECANOYLAMINO)-3-OXIDANYL-BUTOXY]-OXIDANYL-PHOSPHORYL]OXYETHYL]AZANIUM;
N-OCTADECANOYL-D-ERYTHRO-SPHINGOSYLPHOSPHORYLCHOLINE |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000098207863
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| PDB chain | 7lcg Chain E Residue 603
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