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BioLiP

PDB CCD ID: 19U
Number of entries in BioLiP: 1
Chemical formula: C16 H22 Cl N3 O2
InChI: InChI=1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14+/m1/s1
InChIKey: OTYYXGRJXJFTCD-KGLIPLIRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCc1cccc(Cl)c1)C2N(C(=O)C(N)CC)CCC2
OpenEye OEToolkits 1.7.6CC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cccc(c2)Cl)N
OpenEye OEToolkits 1.7.6CCC(C(=O)N1CCCC1C(=O)NCc2cccc(c2)Cl)N
CACTVS 3.370CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2cccc(Cl)c2
CACTVS 3.370CC[CH](N)C(=O)N1CCC[CH]1C(=O)NCc2cccc(Cl)c2
Name:1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide
ChEMBL: CHEMBL1198130
DrugBank: DB06878
ZINC: ZINC000039024307
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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