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BioLiP Library

PDB CCD ID: 7U2
Number of entries in BioLiP: 2
Chemical formula: C22 H27 F N4 O
InChI: InChI=1S/C22H27FN4O/c1-15-18-12-28-14-22(20(18)26-21(25-15)24-10-16-6-7-16)8-9-27(13-22)11-17-4-2-3-5-19(17)23/h2-5,16H,6-14H2,1H3,(H,24,25,26)/t22-/m0/s1
InChIKey: YMQILTXHLHBFSK-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccccc1CN1CCC2(C1)COCc1c(C)nc(NCC3CC3)nc12
CACTVS 3.385Cc1nc(NCC2CC2)nc3c1COC[C]34CCN(Cc5ccccc5F)C4
CACTVS 3.385Cc1nc(NCC2CC2)nc3c1COC[C@@]34CCN(Cc5ccccc5F)C4
OpenEye OEToolkits 2.0.7Cc1c2c(nc(n1)NCC3CC3)[C@]4(CCN(C4)Cc5ccccc5F)COC2
OpenEye OEToolkits 2.0.7Cc1c2c(nc(n1)NCC3CC3)C4(CCN(C4)Cc5ccccc5F)COC2
Name:(3'R)-N-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]-4-methyl-5H,7H-spiro[pyrano[4,3-d]pyrimidine-8,3'-pyrrolidin]-2-amine
ZINC: ZINC000096244517
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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