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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: SJV
Number of entries in BioLiP: 2
Chemical formula: C27 H28 N6 O3
InChI: InChI=1S/C27H28N6O3/c1-17-10-11-19-20(7-3-9-22(19)33-27(34)35-2)24(17)36-25-21(8-5-14-29-25)23-12-15-30-26(32-23)31-18-6-4-13-28-16-18/h3,5,7-12,14-15,18,28H,4,6,13,16H2,1-2H3,(H,33,34)(H,30,31,32)/t18-/m0/s1
InChIKey: FMMZPTONJKUBJE-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)cccc2NC(=O)OC
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCCNC5)cccc2NC(=O)OC
CACTVS 3.385COC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]5CCCNC5)n4)c(C)ccc12
CACTVS 3.385COC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc12
Name:methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate

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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