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BioLiP

PDB CCD ID: QD6
Number of entries in BioLiP: 8
Chemical formula: C26 H29 Cl N4 O3
InChI: InChI=1S/C26H29ClN4O3/c1-15-11-20-22(18-7-9-19(27)10-8-18)21(23(25(32)33)34-26(3,4)5)16(2)29-24(20)31(15)14-17-12-28-30(6)13-17/h7-13,23H,14H2,1-6H3,(H,32,33)/t23-/m0/s1
InChIKey: LPFULWWLZWWADL-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(Cn2c(C)cc3c2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
OpenEye OEToolkits 2.0.7Cc1cc2c(c(c(nc2n1Cc3cnn(c3)C)C)C(C(=O)O)OC(C)(C)C)c4ccc(cc4)Cl
ACDLabs 12.01Cn1cc(Cn2c(C)cc3c(c4ccc(Cl)cc4)c(C(OC(C)(C)C)C(=O)O)c(C)nc23)cn1
CACTVS 3.385Cn1cc(Cn2c(C)cc3c2nc(C)c([CH](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
OpenEye OEToolkits 2.0.7Cc1cc2c(c(c(nc2n1Cc3cnn(c3)C)C)[C@@H](C(=O)O)OC(C)(C)C)c4ccc(cc4)Cl
Name:(2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic 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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