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BioLiP

PDB CCD ID: CVJ
Number of entries in BioLiP: 5
Chemical formula: C20 H23 N3 O2
InChI: InChI=1S/C20H23N3O2/c1-3-19(24)22-13(2)14-6-8-16(9-7-14)23-20(25)18-11-17(18)15-5-4-10-21-12-15/h4-10,12-13,17-18H,3,11H2,1-2H3,(H,22,24)(H,23,25)/t13-,17+,18-/m0/s1
InChIKey: KBYVLVXBCRUYTD-VHSSKADRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)N[C@@H](C)c1ccc(cc1)NC(=O)[C@H]2C[C@@H]2c3cccnc3
ACDLabs 12.01c1cc(ccc1NC(C3C(c2cccnc2)C3)=O)C(NC(CC)=O)C
CACTVS 3.385CCC(=O)N[C@@H](C)c1ccc(NC(=O)[C@H]2C[C@@H]2c3cccnc3)cc1
OpenEye OEToolkits 2.0.6CCC(=O)NC(C)c1ccc(cc1)NC(=O)C2CC2c3cccnc3
CACTVS 3.385CCC(=O)N[CH](C)c1ccc(NC(=O)[CH]2C[CH]2c3cccnc3)cc1
Name:(1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
ChEMBL: CHEMBL4215840
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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