SEQ2FUN

BioLiP

PDB CCD ID: V2A
Number of entries in BioLiP: 8
Chemical formula: C29 H34 N2 O4
InChI: InChI=1S/C29H34N2O4/c1-29(2,3)35-28(34)26(18-12-20-7-5-4-6-8-20)31-27(33)23-14-17-25(30)22(19-23)13-9-21-10-15-24(32)16-11-21/h4-8,10-11,14-17,19,26,32H,9,12-13,18,30H2,1-3H3,(H,31,33)/t26-/m0/s1
InChIKey: OACODUCFPHHCIH-SANMLTNESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)N
CACTVS 3.385CC(C)(C)OC(=O)[CH](CCc1ccccc1)NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)C(CCc1ccccc1)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)N
ACDLabs 12.01C(c1ccccc1)CC(C(OC(C)(C)C)=O)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)N
CACTVS 3.385CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2
Name:neoseptin 3;
tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate
ChEMBL: CHEMBL3818998
ZINC: ZINC000214532430
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).