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BioLiP

PDB CCD ID: 6A7
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Cl N4 O
InChI: InChI=1S/C18H17ClN4O/c1-11-15-9-13(10-20-17(15)22-21-11)18(24)23-8-2-3-16(23)12-4-6-14(19)7-5-12/h4-7,9-10,16H,2-3,8H2,1H3,(H,20,21,22)/t16-/m0/s1
InChIKey: ODRITQGYYWHQGM-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1n[nH]c2ncc(cc12)C(=O)N3CCC[C@H]3c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.4Cc1c2cc(cnc2[nH]n1)C(=O)N3CCCC3c4ccc(cc4)Cl
OpenEye OEToolkits 2.0.4Cc1c2cc(cnc2[nH]n1)C(=O)N3CCC[C@H]3c4ccc(cc4)Cl
CACTVS 3.385Cc1n[nH]c2ncc(cc12)C(=O)N3CCC[CH]3c4ccc(Cl)cc4
ACDLabs 12.01c1(Cl)ccc(cc1)C2N(CCC2)C(c4cc3c(C)nnc3nc4)=O
Name:[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone
ChEMBL: CHEMBL3903492
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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