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BioLiP

PDB CCD ID: G95
Number of entries in BioLiP: 2
Chemical formula: C20 H18 N4 O S
InChI: InChI=1S/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/t16-/m1/s1
InChIKey: TWYNGDRSMHRPSY-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(CN)NC(=O)c2ccc(s2)c3ccnc4c3cc[nH]4
CACTVS 3.341NC[CH](NC(=O)c1sc(cc1)c2ccnc3[nH]ccc23)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H](CN)NC(=O)c2ccc(s2)c3ccnc4c3cc[nH]4
CACTVS 3.341NC[C@@H](NC(=O)c1sc(cc1)c2ccnc3[nH]ccc23)c4ccccc4
ACDLabs 10.04O=C(c3sc(c1c2c(ncc1)ncc2)cc3)NC(c4ccccc4)CN
Name:N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
DrugBank: DB07812
ZINC: ZINC000039187982
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)(download the PDF file).
  • 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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