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BioLiP

PDB CCD ID: IH4
Number of entries in BioLiP: 2
Chemical formula: C37 H44 N4 O3
InChI: InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)
InChIKey: JJVQUUYZGJWBPW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(CC(=O)OC)cc3)C4CCN(CC4)Cc5[nH]ccn5
OpenEye OEToolkits 1.5.0CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)CC(=O)OC)C4CCN(CC4)Cc5[nH]ccn5
ACDLabs 10.04O=C(OC)Cc1ccc(cc1)c2ccc(cc2)CN(C(=O)c3ccc(cc3)CCCCC)C5CCN(Cc4nccn4)CC5
Name:N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)
ChEMBL: CHEMBL1233569
DrugBank: DB02505
ZINC: ZINC000014880389
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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