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BioLiP

PDB CCD ID: 1I0
Number of entries in BioLiP: 2
Chemical formula: C28 H32 Cl N7 O3
InChI: InChI=1S/C28H32ClN7O3/c1-16-5-7-17(8-6-16)15-36-25-20(32-27(36)35-9-10-38-23-4-2-3-22(23)35)12-21(26-33-28(37)39-34-26)31-24(25)18-11-19(29)14-30-13-18/h11-14,16-17,22-23H,2-10,15H2,1H3,(H,33,34,37)/t16-,17-,22-,23-/m1/s1
InChIKey: FDBWTMMKIZGUEZ-IEGYKGNPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCC(CC1)Cn2c3c(cc(nc3c4cc(cnc4)Cl)C5=NOC(=O)N5)nc2N6CCO[C@H]7[C@H]6CCC7
CACTVS 3.385C[C@@H]1CC[C@H](CC1)Cn2c(nc3cc(nc(c4cncc(Cl)c4)c23)C5=NOC(=O)N5)N6CCO[C@@H]7CCC[C@@H]67
CACTVS 3.385C[CH]1CC[CH](CC1)Cn2c(nc3cc(nc(c4cncc(Cl)c4)c23)C5=NOC(=O)N5)N6CCO[CH]7CCC[CH]67
OpenEye OEToolkits 2.0.7CC1CCC(CC1)Cn2c3c(cc(nc3c4cc(cnc4)Cl)C5=NOC(=O)N5)nc2N6CCOC7C6CCC7
ACDLabs 12.01CC1CCC(CC1)Cn1c2c(nc(cc2nc1N1CCOC2CCCC21)C=1NC(=O)ON=1)c1cc(Cl)cnc1
Name:3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
ChEMBL: CHEMBL3647052
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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