SEQ2FUN

BioLiP

PDB CCD ID: A1ACH
Number of entries in BioLiP: 1
Chemical formula: C31 H33 F N6 O4
InChI: InChI=1S/C31H33FN6O4/c1-17(39)38-16-26-22(20-6-2-3-7-24(20)35-26)14-28(38)31(42)37-11-5-4-8-27(37)30(41)36-25(29(33)40)12-18-15-34-23-10-9-19(32)13-21(18)23/h2-3,6-7,9-10,13,15,25,27-28,34-35H,4-5,8,11-12,14,16H2,1H3,(H2,33,40)(H,36,41)/t25-,27-,28-/m0/s1
InChIKey: VWCVSCYVDCSUOY-MYKRZTLLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(=O)N1Cc2c(c3ccccc3[nH]2)C[C@H]1C(=O)N4CCCC[C@H]4C(=O)N[C@@H](Cc5c[nH]c6c5cc(cc6)F)C(=O)N
CACTVS 3.385CC(=O)N1Cc2[nH]c3ccccc3c2C[CH]1C(=O)N4CCCC[CH]4C(=O)N[CH](Cc5c[nH]c6ccc(F)cc56)C(N)=O
OpenEye OEToolkits 3.1.0.0CC(=O)N1Cc2c(c3ccccc3[nH]2)CC1C(=O)N4CCCCC4C(=O)NC(Cc5c[nH]c6c5cc(cc6)F)C(=O)N
ACDLabs 14.52O=C(C1Cc2c3ccccc3[NH]c2CN1C(C)=O)N1CCCCC1C(=O)NC(Cc1c[NH]c2ccc(F)cc21)C(N)=O
CACTVS 3.385CC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)N4CCCC[C@H]4C(=O)N[C@@H](Cc5c[nH]c6ccc(F)cc56)C(N)=O
Name:Nalpha-{(2S)-1-[(3S)-2-acetyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidine-2-carbonyl}-5-fluoro-L-tryptophanamide
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).