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BioLiP

PDB CCD ID: 21U
Number of entries in BioLiP: 1
Chemical formula: C18 H26 Cl N3 O2
InChI: InChI=1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
InChIKey: FHVBVJXZKNCSLP-CVEARBPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cccc(c2)Cl)N
CACTVS 3.341CC(C)C[CH](N)C(=O)N1CCC[CH]1C(=O)NCc2cccc(Cl)c2
CACTVS 3.341CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2cccc(Cl)c2
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)N1CCCC1C(=O)NCc2cccc(c2)Cl)N
ACDLabs 10.04O=C(NCc1cccc(Cl)c1)C2N(C(=O)C(N)CC(C)C)CCC2
Name:D-leucyl-N-(3-chlorobenzyl)-L-prolinamide
ChEMBL: CHEMBL1229801
DrugBank: DB06911
ZINC: ZINC000039024956
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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