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BioLiP

PDB CCD ID: A1ICT
Number of entries in BioLiP: 2
Chemical formula: C34 H37 N7 O3 S
InChI: InChI=1S/C34H37N7O3S/c1-38-13-9-28-31(38)37-23-41(33(28)43)21-34(44)11-15-40(16-12-34)32(42)27-10-14-39(20-29(27)24-5-3-2-4-6-24)19-26-7-8-30(45-26)25-17-35-22-36-18-25/h2-9,13,17-18,22-23,27,29,44H,10-12,14-16,19-21H2,1H3/t27-,29+/m1/s1
InChIKey: NZZFXHIASCZNOO-PXJZQJOASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)C4CCN(CC4c5ccccc5)Cc6ccc(s6)c7cncnc7)O
CACTVS 3.385Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)Cc6sc(cc6)c7cncnc7)C=Nc12
OpenEye OEToolkits 2.0.7Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)Cc6ccc(s6)c7cncnc7)O
CACTVS 3.385Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[CH]4CCN(C[CH]4c5ccccc5)Cc6sc(cc6)c7cncnc7)C=Nc12
Name:7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
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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