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BioLiP

PDB CCD ID: 3Y5
Number of entries in BioLiP: 1
Chemical formula: C27 H23 Cl2 N11 O
InChI: InChI=1S/C27H23Cl2N11O/c28-18-7-9-22(40-14-32-38-39-40)17(11-18)13-31-27(41)33-21(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-6-8-19-20(12-16)36-37-25(19)30/h1-9,11-12,14,21H,10,13H2,(H,34,35)(H3,30,36,37)(H2,31,33,41)/t21-/m0/s1
InChIKey: LCVIWSIVTGTOCS-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1n[nH]c2cc(ccc12)c3nc([nH]c3Cl)[C@H](Cc4ccccc4)NC(=O)NCc5cc(Cl)ccc5n6cnnn6
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC(c2[nH]c(c(n2)c3ccc4c(c3)[nH]nc4N)Cl)NC(=O)NCc5cc(ccc5n6cnnn6)Cl
ACDLabs 12.01Clc2cc(c(n1nnnc1)cc2)CNC(=O)NC(c5nc(c3ccc4c(c3)nnc4N)c(Cl)n5)Cc6ccccc6
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c3)[nH]nc4N)Cl)NC(=O)NCc5cc(ccc5n6cnnn6)Cl
CACTVS 3.385Nc1n[nH]c2cc(ccc12)c3nc([nH]c3Cl)[CH](Cc4ccccc4)NC(=O)NCc5cc(Cl)ccc5n6cnnn6
Name:1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea
ChEMBL: CHEMBL3398636
ZINC: ZINC000115468277
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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