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BioLiP

PDB CCD ID: 51U
Number of entries in BioLiP: 1
Chemical formula: C22 H27 N3 O2
InChI: InChI=1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/t19-,20+/m1/s1
InChIKey: CHKWABXWPATIIG-UXHICEINSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3)c1
ACDLabs 12.01O=C(NCc1cccc(c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
CACTVS 3.370Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3)c1
OpenEye OEToolkits 1.7.0Cc1cccc(c1)CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N
OpenEye OEToolkits 1.7.0Cc1cccc(c1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N
Name:D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide
DrugBank: DB07133
ZINC: ZINC000039024292
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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