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BioLiP

PDB CCD ID: P9D
Number of entries in BioLiP: 3
Chemical formula: C31 H39 N11 O6 S
InChI: InChI=1S/C31H39N11O6S/c1-31(2,3)22-18-49-29(33-22)35-27(45)19-10-13-41-24(15-19)34-26(21(28(41)46)8-9-23-36-38-39-37-23)40-12-6-7-20(16-40)48-30(47)32-11-14-42(4,5)17-25(43)44/h8-10,13,15,18,20H,6-7,11-12,14,16-17H2,1-5H3,(H3-,32,33,35,36,37,38,39,43,44,45,47)/t20-/m1/s1
InChIKey: RVJNIKFVEAWLQC-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)c1csc(n1)NC(=O)C2=CC3=NC(=C(C(=O)N3C=C2)C=Cc4[nH]nnn4)N5CCCC(C5)OC(=O)NCC[N+](C)(C)CC(=O)[O-]
CACTVS 3.370CC(C)(C)c1csc(NC(=O)C2=CC3=NC(=C(\C=C\c4[nH]nnn4)C(=O)N3C=C2)N5CCC[C@H](C5)OC(=O)NCC[N+](C)(C)CC([O-])=O)n1
OpenEye OEToolkits 1.7.6CC(C)(C)c1csc(n1)NC(=O)C2=CC3=NC(=C(C(=O)N3C=C2)/C=C/c4[nH]nnn4)N5CCC[C@H](C5)OC(=O)NCC[N+](C)(C)CC(=O)[O-]
ACDLabs 12.01O=C(Nc1nc(cs1)C(C)(C)C)C5=CC4=NC(N2CCCC(OC(=O)NCC[N+](CC([O-])=O)(C)C)C2)=C(\C=C\c3nnnn3)C(=O)N4C=C5
CACTVS 3.370CC(C)(C)c1csc(NC(=O)C2=CC3=NC(=C(C=Cc4[nH]nnn4)C(=O)N3C=C2)N5CCC[CH](C5)OC(=O)NCC[N+](C)(C)CC([O-])=O)n1
Name:[{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate
ChEMBL: CHEMBL394052
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)(download the PDF file).
  • 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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