SEQ2FUN

BioLiP

PDB CCD ID: EW1
Number of entries in BioLiP: 2
Chemical formula: C28 H37 N7 O
InChI: InChI=1S/C28H37N7O/c1-20-14-25-26(27(29)31-20)30-19-35(25)24-17-34(18-24)28(36)22-10-11-32(16-22)15-21-8-12-33(13-9-21)23-6-4-2-3-5-7-23/h4,6,10-11,14,16,19,21,23-24H,2-3,5,7-9,12-13,15,17-18H2,1H3,(H2,29,31)/t23-/m0/s1
InChIKey: HQHAEFHJXLPTMM-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c(c(n1)N)ncn2C3CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)[C@@H]6CCCCC=C6
OpenEye OEToolkits 2.0.6Cc1cc2c(c(n1)N)ncn2C3CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)C6CCCCC=C6
ACDLabs 12.01c65ncn(C1CN(C1)C(c4cn(CC2CCN(CC2)C3CCCCC=C3)cc4)=O)c5cc(nc6N)C
CACTVS 3.385Cc1cc2n(cnc2c(N)n1)[CH]3CN(C3)C(=O)c4ccn(C[CH]5CCN(CC5)[CH]6CCCCC=C6)c4
CACTVS 3.385Cc1cc2n(cnc2c(N)n1)[C@@H]3CN(C3)C(=O)c4ccn(C[C@H]5CCN(CC5)[C@@H]6CCCCC=C6)c4
Name:[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)azetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl )-1H-pyrrol-3-yl]methanone;
MTF1497
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).