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BioLiP

PDB CCD ID: HY2
Number of entries in BioLiP: 0
Chemical formula: C34 H39 N5 O5
InChI: InChI=1S/C34H39N5O5/c1-43-29-20-27-28(35-22-24-8-4-12-38(24)34(27)42)21-30(29)44-19-5-11-36-13-15-37(16-14-36)17-18-39-32(40)25-9-2-6-23-7-3-10-26(31(23)25)33(39)41/h2-3,6-7,9-10,20-21,24,35H,4-5,8,11-19,22H2,1H3/t24-/m0/s1
InChIKey: XTTOPRBRXFADJO-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OCCCN3CCN(CC3)CCN4C(=O)c5cccc6c5c(ccc6)C4=O)NCC7CCCN7C2=O
CACTVS 3.370COc1cc2C(=O)N3CCC[C@H]3CNc2cc1OCCCN4CCN(CC4)CCN5C(=O)c6cccc7cccc(C5=O)c67
ACDLabs 12.01O=C6N7C(CNc5cc(OCCCN4CCN(CCN3C(=O)c1c2c(ccc1)cccc2C3=O)CC4)c(OC)cc56)CCC7
CACTVS 3.370COc1cc2C(=O)N3CCC[CH]3CNc2cc1OCCCN4CCN(CC4)CCN5C(=O)c6cccc7cccc(C5=O)c67
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OCCCN3CCN(CC3)CCN4C(=O)c5cccc6c5c(ccc6)C4=O)NC[C@@H]7CCCN7C2=O
Name:2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
ZINC: ZINC000058632593
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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