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BioLiP

PDB CCD ID: A1ALT
Number of entries in BioLiP: 1
Chemical formula: C41 H43 Cl2 N5 O6
InChI: InChI=1S/C41H43Cl2N5O6/c1-20-15-25(16-21(2)35(20)43)54-14-10-11-26-27-12-13-29(42)34(33-23(4)44-46(7)24(33)5)37(27)48-22(3)19-47(40(49)38(26)48)30-18-32(52-8)39(53-9)28-17-31(41(50)51)45(6)36(28)30/h12-13,15-18,22H,10-11,14,19H2,1-9H3,(H,50,51)/t22-/m1/s1
InChIKey: SWDOUSXHOCDXNI-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CC4C)c5cc(c(c6c5n(c(c6)C(=O)O)C)OC)OC)c7c(nn(c7C)C)C)Cl
CACTVS 3.385COc1cc(N2C[CH](C)n3c(C2=O)c(CCCOc4cc(C)c(Cl)c(C)c4)c5ccc(Cl)c(c35)c6c(C)nn(C)c6C)c7n(C)c(cc7c1OC)C(O)=O
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(C[C@H]4C)c5cc(c(c6c5n(c(c6)C(=O)O)C)OC)OC)c7c(nn(c7C)C)C)Cl
ACDLabs 12.01Cc1nn(C)c(C)c1c1c(Cl)ccc2c1n1C(C)CN(c3cc(OC)c(OC)c4cc(C(=O)O)n(C)c43)C(=O)c1c2CCCOc1cc(C)c(Cl)c(C)c1
CACTVS 3.385COc1cc(N2C[C@@H](C)n3c(C2=O)c(CCCOc4cc(C)c(Cl)c(C)c4)c5ccc(Cl)c(c35)c6c(C)nn(C)c6C)c7n(C)c(cc7c1OC)C(O)=O
Name:7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid
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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