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Summary Geometry Related PDB entries

NII

Summary

Name:	2,7-bis[3-(dimethylamino)propyl]-4,9-bis[(3-hydroxypropyl)amino]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
Formula:	C30 H42 N6 O6
Formal charge:	0
Formula weight:	582.691 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2,7-bis[3-(dimethylamino)propyl]-4,9-bis[(3-hydroxypropyl)amino]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C4c3c2c(c(cc1C(=O)N(C(=O)c(c12)c(NCCCO)c3)CCCN(C)C)NCCCO)C(=O)N4CCCN(C)C
SMILES_CANONICAL	CACTVS	3.341	CN(C)CCCN1C(=O)c2cc(NCCCO)c3C(=O)N(CCCN(C)C)C(=O)c4cc(NCCCO)c(C1=O)c2c34
SMILES	CACTVS	3.341	CN(C)CCCN1C(=O)c2cc(NCCCO)c3C(=O)N(CCCN(C)C)C(=O)c4cc(NCCCO)c(C1=O)c2c34
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN(C)CCCN1C(=O)c2cc(c3c4c2c(c(cc4C(=O)N(C3=O)CCCN(C)C)NCCCO)C1=O)NCCCO
SMILES	OpenEye OEToolkits	1.5.0	CN(C)CCCN1C(=O)c2cc(c3c4c2c(c(cc4C(=O)N(C3=O)CCCN(C)C)NCCCO)C1=O)NCCCO
InChI	InChI	1.03	InChI=1S/C30H42N6O6/c1-33(2)11-7-13-35-27(39)19-17-22(32-10-6-16-38)26-24-20(28(40)36(30(26)42)14-8-12-34(3)4)18-21(31-9-5-15-37)25(23(19)24)29(35)41/h17-18,31-32,37-38H,5-16H2,1-4H3
InChIKey	InChI	1.03	XRDZCSQPAUGHQH-UHFFFAOYSA-N

226262

PDB entries from 2024-10-16

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