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BioLiP

PDB CCD ID: ZWG
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N4 O
InChI: InChI=1S/C19H22N4O/c1-12(2)11-17(20)19(24)23-14-5-3-13(4-6-14)15-7-9-21-18-16(15)8-10-22-18/h3-10,12,17H,11,20H2,1-2H3,(H,21,22)(H,23,24)/t17-/m1/s1
InChIKey: DQDRFKODMABANK-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)Nc1ccc(cc1)c2ccnc3c2cc[nH]3)N
CACTVS 3.385CC(C)C[C@@H](N)C(=O)Nc1ccc(cc1)c2ccnc3[nH]ccc23
ACDLabs 12.01CC(C)CC(N)C(=O)Nc1ccc(cc1)c1ccnc2[NH]ccc12
OpenEye OEToolkits 2.0.7CC(C)C[C@H](C(=O)Nc1ccc(cc1)c2ccnc3c2cc[nH]3)N
CACTVS 3.385CC(C)C[CH](N)C(=O)Nc1ccc(cc1)c2ccnc3[nH]ccc23
Name:N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-D-leucinamide
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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