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BioLiP

PDB CCD ID: KAU
Number of entries in BioLiP: 4
Chemical formula: C19 H19 Cl N6 O
InChI: InChI=1S/C19H19ClN6O/c1-25-12-16(13-4-7-21-8-5-13)18(24-25)19(27)23-15-6-9-26(11-15)17-3-2-14(20)10-22-17/h2-5,7-8,10,12,15H,6,9,11H2,1H3,(H,23,27)/t15-/m1/s1
InChIKey: YRJORQQDPLPVBU-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(=O)NC2CCN(C2)c3ccc(cn3)Cl)c4ccncc4
CACTVS 3.385Cn1cc(c2ccncc2)c(n1)C(=O)N[CH]3CCN(C3)c4ccc(Cl)cn4
ACDLabs 12.01O=C(NC1CCN(C1)c1ccc(Cl)cn1)c1nn(C)cc1c1ccncc1
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(=O)N[C@@H]2CCN(C2)c3ccc(cn3)Cl)c4ccncc4
CACTVS 3.385Cn1cc(c2ccncc2)c(n1)C(=O)N[C@@H]3CCN(C3)c4ccc(Cl)cn4
Name:N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-1-methyl-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide
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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