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BioLiP Library

PDB CCD ID: J3I
Number of entries in BioLiP: 2
Chemical formula: C21 H32 N6 O2
InChI: InChI=1S/C21H32N6O2/c22-17(13-15-5-2-1-3-6-15)20(29)27-10-4-7-18(27)19(28)25-14-16-8-11-26(12-9-16)21(23)24/h1-3,5-6,16-18H,4,7-14,22H2,(H3,23,24)(H,25,28)/t17-,18+/m1/s1
InChIKey: MQLNFLUDIXFKTN-MSOLQXFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCC3CCN(CC3)C(N)=N
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCC3CCN(CC3)C(=N)N)N
CACTVS 3.385N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C(N)=N
OpenEye OEToolkits 2.0.6[H]/N=C(\N)/N1CCC(CC1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N
Name:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
ChEMBL: CHEMBL4741823
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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