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BioLiP

PDB CCD ID: 0B0
Number of entries in BioLiP: 1
Chemical formula: C22 H26 N6 O
InChI: InChI=1S/C22H26N6O/c29-22-19(26-16-6-2-1-3-7-16)9-5-13-28(22)17-8-4-12-27(14-17)21-18-10-11-23-20(18)24-15-25-21/h1-3,6-7,10-11,15,17,19,26H,4-5,8-9,12-14H2,(H,23,24,25)/t17-,19-/m1/s1
InChIKey: BYRYLAFNCJLOIQ-IEBWSBKVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC2CCCN(C2=O)C3CCCN(C3)c4c5cc[nH]c5ncn4
OpenEye OEToolkits 2.0.7c1ccc(cc1)N[C@@H]2CCCN(C2=O)[C@@H]3CCCN(C3)c4c5cc[nH]c5ncn4
ACDLabs 12.01O=C1C(CCCN1C1CN(CCC1)c1ncnc2[NH]ccc21)Nc1ccccc1
CACTVS 3.385O=C1[CH](CCCN1[CH]2CCCN(C2)c3ncnc4[nH]ccc34)Nc5ccccc5
CACTVS 3.385O=C1[C@@H](CCCN1[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34)Nc5ccccc5
Name:(3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-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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