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BioLiP

PDB CCD ID: 0RI
Number of entries in BioLiP: 1
Chemical formula: C30 H26 F4 N6 O
InChI: InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1
InChIKey: UXNXMBYCBRBRFD-MUUNZHRXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCc1cccc(c1)n2nc(cc2C(=O)Nc3cc(ccc3F)[C@H](NCC4CC4)c5cccc(c5)C#N)C(F)(F)F
ACDLabs 12.01N#Cc1cccc(c1)C(NCC1CC1)c1cc(NC(=O)c2cc(nn2c2cccc(CN)c2)C(F)(F)F)c(F)cc1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)n2c(cc(n2)C(F)(F)F)C(=O)Nc3cc(ccc3F)[C@@H](c4cccc(c4)C#N)NCC5CC5)CN
CACTVS 3.385NCc1cccc(c1)n2nc(cc2C(=O)Nc3cc(ccc3F)[CH](NCC4CC4)c5cccc(c5)C#N)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)n2c(cc(n2)C(F)(F)F)C(=O)Nc3cc(ccc3F)C(c4cccc(c4)C#N)NCC5CC5)CN
Name:Orladeyo;
1-[3-(aminomethyl)phenyl]-N-(5-{(R)-[3-(aminomethyl)phenyl][(cyclopropylmethyl)amino]methyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
ChEMBL: CHEMBL5189739
DrugBank: DB15982
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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