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BioLiP

PDB CCD ID: UZB
Number of entries in BioLiP: 1
Chemical formula: C28 H36 Cl N7 O
InChI: InChI=1S/C28H36ClN7O/c1-27(2)8-13-34(14-9-27)17-20-3-5-21(6-4-20)36-18-23(37)33-28(19-36)10-15-35(16-11-28)25-22-7-12-30-24(22)31-26(29)32-25/h3-7,12H,8-11,13-19H2,1-2H3,(H,33,37)(H,30,31,32)
InChIKey: QFCRIUPWCMVQHW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(C3)CCN(CC4)c5c6cc[nH]c6nc(n5)Cl)C
CACTVS 3.385CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5nc(Cl)nc6[nH]ccc56)C3
Name:9-(2-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
ChEMBL: CHEMBL5076974
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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