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BioLiP

PDB CCD ID: MIN
Number of entries in BioLiP: 1
Chemical formula: C22 H34 N4 O2
InChI: InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20+/m1/s1
InChIKey: MDSVGJAUFNXYRR-WTGUMLROSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCC3CCC(CC3)N
ACDLabs 12.01O=C(NCC1CCC(N)CC1)C3N(C(=O)C(NC)Cc2ccccc2)CCC3
CACTVS 3.370CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC[C@@H]3CC[C@@H](N)CC3
OpenEye OEToolkits 1.7.0CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NCC3CCC(CC3)N
CACTVS 3.370CN[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NC[CH]3CC[CH](N)CC3
Name:METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE
ChEMBL: CHEMBL125181
DrugBank: DB08187
ZINC: ZINC000100036469
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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