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BioLiP

PDB CCD ID: WBV
Number of entries in BioLiP: 9
Chemical formula: C27 H31 Cl N4 O3
InChI: InChI=1S/C27H31ClN4O3/c1-15-17(3)32(14-18-12-29-31(7)13-18)25-21(15)23(19-8-10-20(28)11-9-19)22(16(2)30-25)24(26(33)34)35-27(4,5)6/h8-13,24H,14H2,1-7H3,(H,33,34)/t24-/m0/s1
InChIKey: GNRDGAWRAIJOSU-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc3nc4n(Cc1cnn(C)c1)c(C)c(C)c4c(c2ccc(cc2)Cl)c3C(C(O)=O)OC(C)(C)C
OpenEye OEToolkits 2.0.7Cc1c(n(c2c1c(c(c(n2)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)Cc4cnn(c4)C)C
CACTVS 3.385Cn1cc(Cn2c(C)c(C)c3c2nc(C)c([CH](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
CACTVS 3.385Cn1cc(Cn2c(C)c(C)c3c2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
OpenEye OEToolkits 2.0.7Cc1c(n(c2c1c(c(c(n2)C)C(C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)Cc4cnn(c4)C)C
Name:(2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid;
Pirmitegravir
ChEMBL: CHEMBL5095077
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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