SEQ2FUN

BioLiP

PDB CCD ID: MWI
Number of entries in BioLiP: 4
Chemical formula: C23 H32 N4 O4
InChI: InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29)/t20-/m0/s1
InChIKey: PYZOVVQJTLOHDG-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1Cc2cc(ccc2N[CH](CC(O)=O)C1=O)C(=O)N3CCC(CC3)C4CCNCC4
OpenEye OEToolkits 2.0.7CN1Cc2cc(ccc2NC(C1=O)CC(=O)O)C(=O)N3CCC(CC3)C4CCNCC4
CACTVS 3.385CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)N3CCC(CC3)C4CCNCC4
ACDLabs 12.01O=C(c1ccc2NC(CC(=O)O)C(=O)N(C)Cc2c1)N1CCC(CC1)C1CCNCC1
OpenEye OEToolkits 2.0.7CN1Cc2cc(ccc2N[C@H](C1=O)CC(=O)O)C(=O)N3CCC(CC3)C4CCNCC4
Name:Lotrafiban;
[(2S)-7-([4,4'-bipiperidine]-1-carbonyl)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
ChEMBL: CHEMBL356301
ZINC: ZINC000003812598
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).