SEQ2FUN

BioLiP

PDB CCD ID: A1ADM
Number of entries in BioLiP: 1
Chemical formula: C23 H30 N4 O4
InChI: InChI=1S/C23H30N4O4/c1-23(2)11-19(21(30)25-16(12-28)9-15-7-8-24-20(15)29)27(13-23)22(31)18-10-14-5-3-4-6-17(14)26-18/h3-6,10,15-16,19,26,28H,7-9,11-13H2,1-2H3,(H,24,29)(H,25,30)/t15-,16-,19-/m0/s1
InChIKey: VFSCZUUJUPXSPK-BXWFABGCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC1(C)CC(C(=O)NC(CC2CCNC2=O)CO)N(C1)C(=O)c1cc2ccccc2[NH]1
OpenEye OEToolkits 2.0.7CC1(C[C@H](N(C1)C(=O)c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO)C
CACTVS 3.385CC1(C)C[C@H](N(C1)C(=O)c2[nH]c3ccccc3c2)C(=O)N[C@H](CO)C[C@@H]4CCNC4=O
CACTVS 3.385CC1(C)C[CH](N(C1)C(=O)c2[nH]c3ccccc3c2)C(=O)N[CH](CO)C[CH]4CCNC4=O
OpenEye OEToolkits 2.0.7CC1(CC(N(C1)C(=O)c2cc3ccccc3[nH]2)C(=O)NC(CC4CCNC4=O)CO)C
Name:N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-1-(1H-indole-2-carbonyl)-4,4-dimethyl-L-prolinamide
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).