SEQ2FUN

BioLiP

PDB CCD ID: A1BN3
Number of entries in BioLiP: 1
Chemical formula: C21 H29 N3 O3
InChI: InChI=1S/C21H29N3O3/c1-2-23(13-15-8-9-15)21(27)17-6-3-5-16(11-17)12-19(25)24-10-4-7-18(14-24)20(22)26/h3,5-6,11,15,18H,2,4,7-10,12-14H2,1H3,(H2,22,26)/t18-/m0/s1
InChIKey: ATECCQSBFXQPQB-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCN(CC1CC1)C(=O)c2cccc(c2)CC(=O)N3CCCC(C3)C(=O)N
OpenEye OEToolkits 3.1.0.0CCN(CC1CC1)C(=O)c2cccc(c2)CC(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385CCN(CC1CC1)C(=O)c2cccc(CC(=O)N3CCC[CH](C3)C(N)=O)c2
CACTVS 3.385CCN(CC1CC1)C(=O)c2cccc(CC(=O)N3CCC[C@@H](C3)C(N)=O)c2
ACDLabs 14.52O=C(Cc1cccc(c1)C(=O)N(CC)CC1CC1)N1CCCC(C1)C(N)=O
Name:(3S)-1-({3-[(cyclopropylmethyl)(ethyl)carbamoyl]phenyl}acetyl)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).