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BioLiP

PDB CCD ID: IH2
Number of entries in BioLiP: 1
Chemical formula: C30 H36 N6 O3
InChI: InChI=1S/C30H36N6O3/c1-20-16-26(28(37)33-17-21-12-14-24(15-13-21)27(31)32)36-30(39)34(29(38)35(36)18-20)19-25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,16,21,24-26H,12-15,17-19H2,1H3,(H3,31,32)(H,33,37)/t21-,24-,26-/m0/s1
InChIKey: HKVVMQTWGPLJEV-CVJWPJSTSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NCC1CCC(C(=[N@H])N)CC1)C3C=C(CN2C(=O)N(C(=O)N23)CC(c4ccccc4)c5ccccc5)C
CACTVS 3.341CC1=C[CH](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)C(=O)NC[CH]5CC[CH](CC5)C(N)=N
CACTVS 3.341CC1=C[C@H](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)C(=O)NC[C@H]5CC[C@@H](CC5)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(\C1CCC(CC1)CNC(=O)[C@@H]2C=C(CN3N2C(=O)N(C3=O)CC(c4ccccc4)c5ccccc5)C)/N
OpenEye OEToolkits 1.5.0[H]N=C(C1CCC(CC1)CNC(=O)C2C=C(CN3N2C(=O)N(C3=O)CC(c4ccccc4)c5ccccc5)C)N
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-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-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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