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BioLiP

PDB CCD ID: XUS
Number of entries in BioLiP: 4
Chemical formula: C33 H50 N3 O11 P S
InChI: InChI=1S/C33H50N3O11PS/c1-5-23(4)19-36(49(40,41)27-14-10-25(34)11-15-27)20-30(37)29(35-33(38)47-31-21-43-32-28(31)16-17-42-32)18-24-8-12-26(13-9-24)44-22-48(39,45-6-2)46-7-3/h8-15,23,28-32,37H,5-7,16-22,34H2,1-4H3,(H,35,38)/t23-,28-,29-,30+,31-,32+/m0/s1
InChIKey: ZZUSWPMNNAKNNH-VMDDCZLMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N
ACDLabs 12.01C(C(Cc1ccc(cc1)OCP(OCC)(OCC)=O)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(C)CC)S(c4ccc(cc4)N)(=O)=O)O
OpenEye OEToolkits 2.0.7CC[C@H](C)CN(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N
CACTVS 3.385CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(C[CH](C)CC)[S](=O)(=O)c4ccc(N)cc4)cc1)OCC
CACTVS 3.385CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(=O)c4ccc(N)cc4)cc1)OCC
Name:diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
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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