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BioLiP

PDB CCD ID: A1IEV
Number of entries in BioLiP: 1
Chemical formula: C26 H31 F3 N5 O2
InChI: InChI=1S/C26H31F3N5O2/c1-17-5-4-10-32(14-17)15-18-11-21(26(27,28)29)23-31-34(24(36)33(23)16-18)20-7-3-6-19(12-20)25(2)8-9-30-22(35)13-25/h3,6-7,11-12,16-17,31H,4-5,8-10,13-15H2,1-2H3,(H,30,35)/t17-,25+/m0/s1
InChIKey: GLRABWKIRQDHOH-SSOJOUAXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CCCN(C1)CC2=C[N]3=C(C(=C2)C(F)(F)F)NN(C3=O)c4cccc(c4)[C@@]5(CCNC(=O)C5)C
CACTVS 3.385C[C@H]1CCCN(C1)Cc2cc(c3NN(C(=O)[n]3c2)c4cccc(c4)[C@]5(C)CCNC(=O)C5)C(F)(F)F
OpenEye OEToolkits 2.0.7CC1CCCN(C1)CC2=C[N]3=C(C(=C2)C(F)(F)F)NN(C3=O)c4cccc(c4)C5(CCNC(=O)C5)C
CACTVS 3.385C[CH]1CCCN(C1)Cc2cc(c3NN(C(=O)[n]3c2)c4cccc(c4)[C]5(C)CCNC(=O)C5)C(F)(F)F
Name:8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
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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