SEQ2FUN

BioLiP

PDB CCD ID: A1C1A
Number of entries in BioLiP: 2
Chemical formula: C30 H42 N4 O4
InChI: InChI=1S/C30H42N4O4/c1-20(2)24-11-10-22-7-5-8-25(26(22)17-24)21(3)34-15-12-23(13-16-34)27(18-31)30(37)33-19-28(35)32-14-6-9-29(36)38-4/h5,7-8,10-11,17,19-21,23,27H,6,9,12-16,18,31H2,1-4H3,(H,32,35)/b33-19+/t21-,27-/m1/s1
InChIKey: IEJHQZVBLVKXPM-QFYWOYPESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)CCCNC(=O)C=NC(=O)[C@H](CN)C1CCN(CC1)[C@H](C)c2cccc3ccc(cc23)C(C)C
OpenEye OEToolkits 3.1.0.0C[C@H](c1cccc2c1cc(cc2)C(C)C)N3CCC(CC3)[C@@H](CN)C(=O)/N=C/C(=O)NCCCC(=O)OC
CACTVS 3.385COC(=O)CCCNC(=O)C=NC(=O)[CH](CN)C1CCN(CC1)[CH](C)c2cccc3ccc(cc23)C(C)C
ACDLabs 14.52CC(c1cccc2ccc(cc21)C(C)C)N1CCC(CC1)C(CN)C(=O)/N=C/C(=O)NCCCC(=O)OC
OpenEye OEToolkits 3.1.0.0CC(C)c1ccc2cccc(c2c1)C(C)N3CCC(CC3)C(CN)C(=O)N=CC(=O)NCCCC(=O)OC
Name:methyl 4-{[(2E)-2-{[(2S)-3-amino-2-(1-{(1R)-1-[7-(propan-2-yl)naphthalen-1-yl]ethyl}piperidin-4-yl)propanoyl]imino}acetyl]amino}butanoate;
methyl (2E)-4-{[(2E)-2-{[(2S)-3-amino-2-(1-{(1R)-1-[7-(propan-2-yl)naphthalen-1-yl]ethyl}piperidin-4-yl)propanoyl]imino}acetyl]amino}but-2-enoate bound form
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).