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BioLiP

PDB CCD ID: 3NL
Number of entries in BioLiP: 1
Chemical formula: C24 H23 Cl N8 O2
InChI: InChI=1S/C24H23ClN8O2/c25-21-6-1-2-7-22(21)31-24(35)30-18-12-27-32(15-18)19-5-3-4-16(10-19)23(34)29-17-11-28-33(14-17)20-8-9-26-13-20/h1-7,10-12,14-15,20,26H,8-9,13H2,(H,29,34)(H2,30,31,35)/t20-/m0/s1
InChIKey: IMARJVJNXLXPIX-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(c(c1)NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4cnn(c4)[C@H]5CCNC5)Cl
CACTVS 3.385Clc1ccccc1NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4cnn(c4)[C@H]5CCNC5
OpenEye OEToolkits 1.9.2c1ccc(c(c1)NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4cnn(c4)C5CCNC5)Cl
CACTVS 3.385Clc1ccccc1NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4cnn(c4)[CH]5CCNC5
ACDLabs 12.01Clc1ccccc1NC(=O)Nc2cn(nc2)c3cccc(c3)C(=O)Nc4cn(nc4)C5CNCC5
Name:3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-{1-[(3S)-pyrrolidin-3-yl]-1H-pyrazol-4-yl}benzamide
ZINC: ZINC000219083663
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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