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BioLiP

PDB CCD ID: EEJ
Number of entries in BioLiP: 1
Chemical formula: C31 H31 Cl2 N9 O4
InChI: InChI=1S/C31H31Cl2N9O4/c1-19(43)41-13-3-4-20(17-41)14-26(36-29(44)12-7-22-15-23(32)8-11-28(22)42-18-34-39-40-42)27-16-25(30(33)38-37-27)21-5-9-24(10-6-21)35-31(45)46-2/h5-12,15-16,18,20,26H,3-4,13-14,17H2,1-2H3,(H,35,45)(H,36,44)/b12-7+/t20-,26+/m1/s1
InChIKey: QCCGVMDYTWPPFU-BONIYOLGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(ccc1c5cc(C(NC(\C=C\c2c(ccc(c2)Cl)n3cnnn3)=O)CC4CCCN(C4)C(=O)C)nnc5Cl)NC(OC)=O
CACTVS 3.385COC(=O)Nc1ccc(cc1)c2cc(nnc2Cl)[C@H](C[C@H]3CCCN(C3)C(C)=O)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5
CACTVS 3.385COC(=O)Nc1ccc(cc1)c2cc(nnc2Cl)[CH](C[CH]3CCCN(C3)C(C)=O)NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5
OpenEye OEToolkits 2.0.6CC(=O)N1CCCC(C1)CC(c2cc(c(nn2)Cl)c3ccc(cc3)NC(=O)OC)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl
OpenEye OEToolkits 2.0.6CC(=O)N1CCC[C@@H](C1)C[C@@H](c2cc(c(nn2)Cl)c3ccc(cc3)NC(=O)OC)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl
Name:methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate
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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