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BioLiP

PDB CCD ID: 9WO
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N6 O
InChI: InChI=1S/C22H22N6O/c29-22(20-12-16-4-1-2-6-18(16)25-20)24-17-5-3-11-28(14-17)21-13-19(26-27-21)15-7-9-23-10-8-15/h1-2,4,6-10,12-13,17,25H,3,5,11,14H2,(H,24,29)(H,26,27)/t17-/m0/s1
InChIKey: ZFKKLBZXLNWYEO-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(N[CH]1CCCN(C1)c2[nH]nc(c2)c3ccncc3)c4[nH]c5ccccc5c4
CACTVS 3.385O=C(N[C@H]1CCCN(C1)c2[nH]nc(c2)c3ccncc3)c4[nH]c5ccccc5c4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc([nH]2)C(=O)NC3CCCN(C3)c4cc(n[nH]4)c5ccncc5
ACDLabs 12.01c2c1ccccc1nc2C(NC3CCCN(C3)c4cc(nn4)c5ccncc5)=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc([nH]2)C(=O)N[C@H]3CCCN(C3)c4cc(n[nH]4)c5ccncc5
Name:N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide
ZINC: ZINC000096124852
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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