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BioLiP

PDB CCD ID: SO9
Number of entries in BioLiP: 2
Chemical formula: C25 H26 N6 O2 S
InChI: InChI=1S/C25H26N6O2S/c26-22(32)19-14-6-7-15(12-14)20(19)29-23-21-18(8-11-34-21)28-25(30-23)27-17-5-3-4-16(13-17)24(33)31-9-1-2-10-31/h3-8,11,13-15,19-20H,1-2,9-10,12H2,(H2,26,32)(H2,27,28,29,30)/t14-,15+,19+,20-/m1/s1
InChIKey: ALXDIYXXVBXYGK-VVVONTASSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Nc2nc3ccsc3c(n2)N[C@@H]4[C@@H]5C[C@H]([C@@H]4C(=O)N)C=C5)C(=O)N6CCCC6
CACTVS 3.385NC(=O)[C@H]1[C@H]2C[C@H](C=C2)[C@H]1Nc3nc(Nc4cccc(c4)C(=O)N5CCCC5)nc6ccsc36
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Nc2nc3ccsc3c(n2)NC4C5CC(C4C(=O)N)C=C5)C(=O)N6CCCC6
CACTVS 3.385NC(=O)[CH]1[CH]2C[CH](C=C2)[CH]1Nc3nc(Nc4cccc(c4)C(=O)N5CCCC5)nc6ccsc36
ACDLabs 12.01NC(=O)C1C2C=CC(C2)C1Nc1nc(nc2ccsc12)Nc1cc(ccc1)C(=O)N1CCCC1
Name:(1S,2S,3R,4R)-3-({2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide
ChEMBL: CHEMBL5185144
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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