SEQ2FUN

BioLiP

PDB CCD ID: L86
Number of entries in BioLiP: 1
Chemical formula: C27 H33 Cl N6 O2
InChI: InChI=1S/C27H33ClN6O2/c28-24-18-32-26-27(36)34(24)19-25(35)31-16-22-10-5-4-9-21(22)11-14-29-12-6-13-30-17-23(33-26)15-20-7-2-1-3-8-20/h1-5,7-10,18,23,29-30H,6,11-17,19H2,(H,31,35)(H,32,33)/t23-/m0/s1
InChIKey: LYVSCNRRXJZCRV-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341ClC1=CN=C2N[CH](CNCCCNCCc3ccccc3CNC(=O)CN1C2=O)Cc4ccccc4
CACTVS 3.341ClC1=CN=C2N[C@H](CNCCCNCCc3ccccc3CNC(=O)CN1C2=O)Cc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H]2CNCCCNCCc3ccccc3CNC(=O)CN4C(=CN=C(C4=O)N2)Cl
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2CNCCCNCCc3ccccc3CNC(=O)CN4C(=CN=C(C4=O)N2)Cl
ACDLabs 10.04O=C3NCc1ccccc1CCNCCCNCC(NC2=NC=C(Cl)N(C2=O)C3)Cc4ccccc4
Name:(11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,17,18,19-DODECAHYDRO-5,9-METHANO-2,5,8,10,13,17-BENZOHEXAAZACYCLOHENI COSINE-3,24-DIONE;
COMPOUND 31
ChEMBL: CHEMBL327421
ZINC: ZINC000003991144
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).