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BioLiP

PDB CCD ID: YP5
Number of entries in BioLiP: 1
Chemical formula: C21 H23 Cl N4 O2
InChI: InChI=1S/C21H23ClN4O2/c1-20(28)11-21(12-20)4-5-26(21)18(27)15-9-23-19(24-10-15)25-17-7-13-2-3-16(22)6-14(13)8-17/h2-3,6,9-10,17,28H,4-5,7-8,11-12H2,1H3,(H,23,24,25)/t17-,20-,21+/m0/s1
InChIKey: FMXQAKFCTVPOGB-DZFGPLHGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CC2(C1)CCN2C(=O)c3cnc(nc3)NC4Cc5ccc(cc5C4)Cl)O
OpenEye OEToolkits 2.0.7CC1(CC2(C1)CCN2C(=O)c3cnc(nc3)N[C@@H]4Cc5ccc(cc5C4)Cl)O
CACTVS 3.385C[C]1(O)C[C]2(CCN2C(=O)c3cnc(N[CH]4Cc5ccc(Cl)cc5C4)nc3)C1
CACTVS 3.385C[C@@]1(O)C[C@@]2(CCN2C(=O)c3cnc(N[C@@H]4Cc5ccc(Cl)cc5C4)nc3)C1
ACDLabs 12.01O=C(c1cnc(NC2Cc3ccc(Cl)cc3C2)nc1)N1CCC21CC(C)(O)C2
Name:(2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)[(4s,6S)-6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl]methanone
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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