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BioLiP

PDB CCD ID: D58
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N4 O S
InChI: InChI=1S/C20H22N4OS/c1-12-16(8-5-9-22-12)24-20-14-10-17(13-6-3-2-4-7-13)26-18(14)15(11-23-20)19(21)25/h2-4,6-7,10-12,16,22H,5,8-9H2,1H3,(H2,21,25)(H,23,24)/t12-,16+/m1/s1
InChIKey: LMQOZGSVTQQPFU-WBMJQRKESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1C(CCCN1)Nc2c3cc(sc3c(cn2)C(=O)N)c4ccccc4
CACTVS 3.385C[C@H]1NCCC[C@@H]1Nc2ncc(C(N)=O)c3sc(cc23)c4ccccc4
OpenEye OEToolkits 2.0.6C[C@@H]1[C@H](CCCN1)Nc2c3cc(sc3c(cn2)C(=O)N)c4ccccc4
CACTVS 3.385C[CH]1NCCC[CH]1Nc2ncc(C(N)=O)c3sc(cc23)c4ccccc4
Name:4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide
ChEMBL: CHEMBL4059912
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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