SEQ2FUN

BioLiP

PDB CCD ID: CVA
Number of entries in BioLiP: 1
Chemical formula: C33 H40 N4 O5
InChI: InChI=1S/C33H40N4O5/c1-42-29-17-16-24(20-28(29)22-12-14-23(15-13-22)32(40)35-21-30(39)34-18-19-38)31-26-10-6-7-11-27(26)33(41)37(36-31)25-8-4-2-3-5-9-25/h6-7,12-17,20,25-27,38H,2-5,8-11,18-19,21H2,1H3,(H,34,39)(H,35,40)/t26-,27+/m0/s1
InChIKey: JLYZYBSDRODYRP-RRPNLBNLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35
OpenEye OEToolkits 2.0.5COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C(=O)C4C3CC=CC4)C5CCCCCC5
OpenEye OEToolkits 2.0.5COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCCCCC5
CACTVS 3.385COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
Name:2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide
ChEMBL: CHEMBL4204966
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).