SEQ2FUN

BioLiP

PDB CCD ID: A1CER
Number of entries in BioLiP: 4
Chemical formula: C24 H17 Cl N6 O2 S
InChI: InChI=1S/C24H17ClN6O2S/c1-33-20-12-28-21(25)9-17(20)19-11-27-7-6-15(19)22(32)29-24-31-30-23(34-24)18-8-16(18)14-4-2-13(10-26)3-5-14/h2-7,9,11-12,16,18H,8H2,1H3,(H,29,31,32)/t16-,18+/m1/s1
InChIKey: NNLVUZZKRCTPAP-AEFFLSMTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cnc(Cl)cc1c2cnccc2C(=O)Nc3sc(nn3)[C@H]4C[C@@H]4c5ccc(cc5)C#N
ACDLabs 14.52O=C(Nc1nnc(s1)C1CC1c1ccc(C#N)cc1)c1ccncc1c1cc(Cl)ncc1OC
OpenEye OEToolkits 3.1.0.0COc1cnc(cc1c2cnccc2C(=O)Nc3nnc(s3)C4CC4c5ccc(cc5)C#N)Cl
CACTVS 3.385COc1cnc(Cl)cc1c2cnccc2C(=O)Nc3sc(nn3)[CH]4C[CH]4c5ccc(cc5)C#N
OpenEye OEToolkits 3.1.0.0COc1cnc(cc1c2cnccc2C(=O)Nc3nnc(s3)[C@H]4C[C@@H]4c5ccc(cc5)C#N)Cl
Name:(3M)-2'-chloro-N-{5-[(1S,2S)-2-(4-cyanophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl}-5'-methoxy[3,4'-bipyridine]-4-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).