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BioLiP

PDB CCD ID: 0BH
Number of entries in BioLiP: 1
Chemical formula: C36 H44 N6 O3 S
InChI: InChI=1S/C36H44N6O3S/c1-24(2)33-35(11-4-12-35)21-42(33)19-25-8-9-28(29(43)16-25)34(44)38-20-36(45)13-5-14-41(22-36)32-17-31(39-23-40-32)37-18-26-6-3-7-30-27(26)10-15-46-30/h3,6-10,15-17,23-24,33,43,45H,4-5,11-14,18-22H2,1-2H3,(H,38,44)(H,37,39,40)/t33-,36+/m0/s1
InChIKey: FQPKMDSGULSMPX-MSEJLTFDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C1C2(CCC2)CN1Cc3ccc(c(c3)O)C(=O)NCC4(CCCN(C4)c5cc(ncn5)NCc6cccc7c6ccs7)O
OpenEye OEToolkits 2.0.7CC(C)[C@H]1C2(CCC2)CN1Cc3ccc(c(c3)O)C(=O)NC[C@@]4(CCCN(C4)c5cc(ncn5)NCc6cccc7c6ccs7)O
CACTVS 3.385CC(C)[CH]1N(Cc2ccc(c(O)c2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5cccc6sccc56)ncn4)CC17CCC7
CACTVS 3.385CC(C)[C@@H]1N(Cc2ccc(c(O)c2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5cccc6sccc56)ncn4)CC17CCC7
Name:N-[[(3R)-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide
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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