English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

HY2

Summary

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
Formula:	C34 H39 N5 O5
Formal charge:	0
Formula weight:	597.704 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C6N7C(CNc5cc(OCCCN4CCN(CCN3C(=O)c1c2c(ccc1)cccc2C3=O)CC4)c(OC)cc56)CCC7
SMILES_CANONICAL	CACTVS	3.370	COc1cc2C(=O)N3CCC[C@H]3CNc2cc1OCCCN4CCN(CC4)CCN5C(=O)c6cccc7cccc(C5=O)c67
SMILES	CACTVS	3.370	COc1cc2C(=O)N3CCC[CH]3CNc2cc1OCCCN4CCN(CC4)CCN5C(=O)c6cccc7cccc(C5=O)c67
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	COc1cc2c(cc1OCCCN3CCN(CC3)CCN4C(=O)c5cccc6c5c(ccc6)C4=O)NC[C@@H]7CCCN7C2=O
SMILES	OpenEye OEToolkits	1.7.0	COc1cc2c(cc1OCCCN3CCN(CC3)CCN4C(=O)c5cccc6c5c(ccc6)C4=O)NCC7CCCN7C2=O
InChI	InChI	1.03	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	InChI	1.03	XTTOPRBRXFADJO-DEOSSOPVSA-N

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon