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BioLiP

PDB CCD ID: 83P
Number of entries in BioLiP: 1
Chemical formula: C27 H24 N6 O3
InChI: InChI=1S/C27H24N6O3/c1-28-26(34)24-13-19-18-4-2-3-5-20(18)32-23(19)15-33(24)27(35)25-16(8-11-36-25)14-31-17-6-7-21-22(12-17)30-10-9-29-21/h2-12,24,31-32H,13-15H2,1H3,(H,28,34)/t24-/m1/s1
InChIKey: WHELPQVBBOUXAO-XMMPIXPASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CNC(=O)C3Cc2c1c(cccc1)nc2CN3C(=O)c4occc4CNc5cc6c(cc5)nccn6
OpenEye OEToolkits 2.0.6CNC(=O)C1Cc2c3ccccc3[nH]c2CN1C(=O)c4c(cco4)CNc5ccc6c(c5)nccn6
OpenEye OEToolkits 2.0.6CNC(=O)[C@H]1Cc2c3ccccc3[nH]c2CN1C(=O)c4c(cco4)CNc5ccc6c(c5)nccn6
CACTVS 3.385CNC(=O)[CH]1Cc2c(CN1C(=O)c3occc3CNc4ccc5nccnc5c4)[nH]c6ccccc26
CACTVS 3.385CNC(=O)[C@H]1Cc2c(CN1C(=O)c3occc3CNc4ccc5nccnc5c4)[nH]c6ccccc26
Name:(R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide;
(3R)-N-methyl-2-(3-{[(quinoxalin-6-yl)amino]methyl}furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxamide
ChEMBL: CHEMBL4850816
ZINC: ZINC000205123432
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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