SEQ2FUN

BioLiP

PDB CCD ID: A1ATD
Number of entries in BioLiP: 1
Chemical formula: C21 H31 Cl F N7 O3
InChI: InChI=1S/C21H31ClFN7O3/c22-17-2-1-16(10-18(17)23)27-19(32)15-9-14(13-31)11-30(12-15)21(33)29-7-5-28(6-8-29)4-3-26-20(24)25/h1-2,10,14-15,31H,3-9,11-13H2,(H,27,32)(H4,24,25,26)/t14-,15+/m1/s1
InChIKey: JNRCFZSAWRPICW-CABCVRRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCN1CCN(CC1)C(=O)N2C[C@@H](C[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl)CO
CACTVS 3.385NC(=N)NCCN1CCN(CC1)C(=O)N2C[C@H](CO)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1NC(=O)C2CC(CN(C2)C(=O)N3CCN(CC3)CCNC(=N)N)CO)F)Cl
CACTVS 3.385NC(=N)NCCN1CCN(CC1)C(=O)N2C[CH](CO)C[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
ACDLabs 12.01Clc1ccc(cc1F)NC(=O)C1CN(CC(CO)C1)C(=O)N1CCN(CCNC(=N)N)CC1
Name:(3S,5R)-1-[4-(2-carbamimidamidoethyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)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).