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BioLiP

PDB CCD ID: DOL
Number of entries in BioLiP: 9
Chemical formula: C34 H50 N4 O9 S
InChI: InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31-,32-/m1/s1
InChIKey: SUYRLXYYZQTJHF-VMBLUXKRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@@H]([C@@H](\C=C\C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc3nc(co3)C2=O)O)/C)C)C(C)C
OpenEye OEToolkits 1.5.0CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)Cc3nc(co3)C2=O)O)C)C)C(C)C
CACTVS 3.341CCN(CC)CC[S](=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC/C=C/C(=C/[C@@H](O)CC(=O)Cc3occ(n3)C2=O)C
CACTVS 3.341CCN(CC)CC[S](=O)(=O)[CH]1CCN2[CH]1C(=O)O[CH](C(C)C)[CH](C)C=CC(=O)NCC=CC(=C[CH](O)CC(=O)Cc3occ(n3)C2=O)C
ACDLabs 10.04O=S(=O)(CCN(CC)CC)C3CCN2C(=O)c1nc(oc1)CC(=O)CC(O)C=C(C=CCNC(=O)C=CC(C)C(OC(=O)C23)C(C)C)C
Name:5-(2-DIETHYLAMINO-ETHANESULFONYL)-21-HYDROXY-10-ISOPROPYL-11,19-DIMETHYL-9,26-DIOXA-3,15,28-TRIAZA-TRICYCLO[23.2.1.00,255]OCTACOSA-1(27),12,17,19,25(28)-PENTAENE-2,8,14,23-TETRAONE;
DALFOPRISTIN
ChEMBL: CHEMBL1200937
DrugBank: DB01764
ZINC: ZINC000003917540
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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