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BioLiP

PDB CCD ID: OTM
Number of entries in BioLiP: 1
Chemical formula: C26 H21 Cl N10 O2
InChI: InChI=1S/C26H21ClN10O2/c27-20-9-12-23(37-16-28-33-36-37)19(15-20)8-13-24(38)30-22(14-17-4-2-1-3-5-17)26(39)29-21-10-6-18(7-11-21)25-31-34-35-32-25/h1-13,15-16,22H,14H2,(H,29,39)(H,30,38)(H,31,32,34,35)/b13-8+/t22-/m0/s1
InChIKey: YGQQLNQKNAXOKN-SYZXBLONSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)c3[nH]nnn3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl
CACTVS 3.385Clc1ccc(n2cnnn2)c(/C=C/C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc4ccc(cc4)c5[nH]nnn5)c1
CACTVS 3.385Clc1ccc(n2cnnn2)c(C=CC(=O)N[CH](Cc3ccccc3)C(=O)Nc4ccc(cc4)c5[nH]nnn5)c1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2)c3[nH]nnn3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl
ACDLabs 12.01Clc2cc(c(n1nnnc1)cc2)\C=C\C(=O)NC(C(=O)Nc4ccc(c3nnnn3)cc4)Cc5ccccc5
Name:(2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide
ChEMBL: CHEMBL3753020
ZINC: ZINC000043201615
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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