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BioLiP

PDB CCD ID: IH3
Number of entries in BioLiP: 1
Chemical formula: C31 H35 N7 O3
InChI: InChI=1S/C31H35N7O3/c1-20-16-27(28(39)34-24-14-12-23(13-15-24)26-17-33-29(32)35-26)38-31(41)36(30(40)37(38)18-20)19-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16-17,23-25,27H,12-15,18-19H2,1H3,(H,34,39)(H3,32,33,35)/t23-,24-,27-/m0/s1
InChIKey: OVMGNVGMEOUGCS-DPZBCOQUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CC(N2C(=O)N(C(=O)N2C1)CC(c3ccccc3)c4ccccc4)C(=O)NC5CCC(CC5)c6cnc([nH]6)N
ACDLabs 10.04O=C1N(C(=O)N2N1C(C=C(C)C2)C(=O)NC4CCC(c3cnc(N)n3)CC4)CC(c5ccccc5)c6ccccc6
CACTVS 3.341CC1=C[C@H](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)C(=O)N[C@@H]5CC[C@H](CC5)c6[nH]c(N)nc6
OpenEye OEToolkits 1.5.0CC1=C[C@H](N2C(=O)N(C(=O)N2C1)CC(c3ccccc3)c4ccccc4)C(=O)NC5CCC(CC5)c6cnc([nH]6)N
CACTVS 3.341CC1=C[CH](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)C(=O)N[CH]5CC[CH](CC5)c6[nH]c(N)nc6
Name:2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE
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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