SEQ2FUN

BioLiP

PDB CCD ID: A1CA4
Number of entries in BioLiP: 1
Chemical formula: C36 H47 F N6 O5
InChI: InChI=1S/C36H47FN6O5/c1-23-13-14-25(27(37)19-23)21-33(45)42-17-15-28(38-32(44)16-18-43-31-12-8-7-11-29(31)40-36(43)48)26(22-42)34(46)39-30(35(47)41(2)3)20-24-9-5-4-6-10-24/h7-8,11-14,19,24,26,28,30H,4-6,9-10,15-18,20-22H2,1-3H3,(H,38,44)(H,39,46)(H,40,48)/t26-,28+,30-/m1/s1
InChIKey: BTOHHWKNNMWWQD-JNQIMCCTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1ccc(c(c1)F)CC(=O)N2CCC(C(C2)C(=O)NC(CC3CCCCC3)C(=O)N(C)C)NC(=O)CCN4c5ccccc5NC4=O
ACDLabs 14.52CN(C)C(=O)C(CC1CCCCC1)NC(=O)C1CN(CCC1NC(=O)CCN1c2ccccc2NC1=O)C(=O)Cc1ccc(C)cc1F
OpenEye OEToolkits 3.1.0.0Cc1ccc(c(c1)F)CC(=O)N2CC[C@@H]([C@@H](C2)C(=O)N[C@H](CC3CCCCC3)C(=O)N(C)C)NC(=O)CCN4c5ccccc5NC4=O
CACTVS 3.385CN(C)C(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]2CN(CC[C@@H]2NC(=O)CCN3C(=O)Nc4ccccc34)C(=O)Cc5ccc(C)cc5F
CACTVS 3.385CN(C)C(=O)[CH](CC1CCCCC1)NC(=O)[CH]2CN(CC[CH]2NC(=O)CCN3C(=O)Nc4ccccc34)C(=O)Cc5ccc(C)cc5F
Name:(3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)propanamido]piperidine-3-carboxamide
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).