SEQ2FUN

BioLiP

PDB CCD ID: O0Z
Number of entries in BioLiP: 1
Chemical formula: C30 H42 N4 O
InChI: InChI=1S/C30H42N4O/c1-2-3-17-31-29(21-26-22-33-28-14-8-7-13-27(26)28)30(35)32-18-15-24-12-9-19-34(20-16-24)23-25-10-5-4-6-11-25/h4-8,10-11,13-14,22,24,29,31,33H,2-3,9,12,15-21,23H2,1H3,(H,32,35)/t24-,29+/m1/s1
InChIKey: GZBQVFPQSQFJCG-GIGWZHCTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@H]3CCCN(CC3)Cc4ccccc4
OpenEye OEToolkits 2.0.7CCCCNC(Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCCN(CC3)Cc4ccccc4
OpenEye OEToolkits 2.0.7CCCCN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCC[C@H]3CCCN(CC3)Cc4ccccc4
CACTVS 3.385CCCCN[CH](Cc1c[nH]c2ccccc12)C(=O)NCC[CH]3CCCN(CC3)Cc4ccccc4
Name:(2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide
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).