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BioLiP Library

PDB CCD ID: 4XN
Number of entries in BioLiP: 2
Chemical formula: C28 H29 N5 O2
InChI: InChI=1S/C28H29N5O2/c1-31-24-9-8-22(14-23(24)15-29-31)19-2-4-20(5-3-19)25-30-28(11-12-28)27(35)33(25)17-18-10-13-32(16-18)26(34)21-6-7-21/h2-5,8-9,14-15,18,21H,6-7,10-13,16-17H2,1H3/t18-/m1/s1
InChIKey: KYFZEWZCYBWMGN-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ncc2cc(ccc12)c3ccc(cc3)C4=NC5(CC5)C(=O)N4C[C@@H]6CCN(C6)C(=O)C7CC7
OpenEye OEToolkits 1.9.2Cn1c2ccc(cc2cn1)c3ccc(cc3)C4=NC5(CC5)C(=O)N4C[C@@H]6CCN(C6)C(=O)C7CC7
ACDLabs 12.01c1c(ccc2n(C)ncc12)c3ccc(cc3)C4=NC7(C(=O)N4CC5CN(CC5)C(=O)C6CC6)CC7
OpenEye OEToolkits 1.9.2Cn1c2ccc(cc2cn1)c3ccc(cc3)C4=NC5(CC5)C(=O)N4CC6CCN(C6)C(=O)C7CC7
CACTVS 3.385Cn1ncc2cc(ccc12)c3ccc(cc3)C4=NC5(CC5)C(=O)N4C[CH]6CCN(C6)C(=O)C7CC7
Name:6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
ChEMBL: CHEMBL4128261
ZINC: ZINC000584905134
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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