SEQ2FUN

BioLiP

PDB CCD ID: A1BF3
Number of entries in BioLiP: 1
Chemical formula: C32 H42 N4 O4
InChI: InChI=1S/C32H42N4O4/c1-3-22(2)28(31(39)36-19-16-32(17-20-36)15-13-24-11-7-8-12-25(24)32)35-29(37)26(21-23-9-5-4-6-10-23)34-30(38)27-14-18-33-40-27/h7-8,11-15,18,22-23,26,28H,3-6,9-10,16-17,19-21H2,1-2H3,(H,34,38)(H,35,37)/t22-,26-,28-/m0/s1
InChIKey: DCUDDCGUKZLQLN-MCOVPRHSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC(C)C(C(=O)N1CCC2(CC1)C=Cc3c2cccc3)NC(=O)C(CC4CCCCC4)NC(=O)c5ccno5
CACTVS 3.385CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c2oncc2)C(=O)N3CCC4(CC3)C=Cc5ccccc45
ACDLabs 14.52O=C(NC(CC1CCCCC1)C(=O)NC(C(=O)N1CCC2(C=Cc3ccccc32)CC1)C(C)CC)c1ccno1
CACTVS 3.385CC[CH](C)[CH](NC(=O)[CH](CC1CCCCC1)NC(=O)c2oncc2)C(=O)N3CCC4(CC3)C=Cc5ccccc45
OpenEye OEToolkits 3.1.0.0CC[C@H](C)[C@@H](C(=O)N1CCC2(CC1)C=Cc3c2cccc3)NC(=O)[C@H](CC4CCCCC4)NC(=O)c5ccno5
Name:N-[(2S)-3-cyclohexyl-1-{[(2S,3S)-3-methyl-1-oxo-1-(spiro[indene-1,4'-piperidin]-1'-yl)pentan-2-yl]amino}-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
ChEMBL: CHEMBL2431617
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).