ISDA: 8IJC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: Q3Z

IUPAC Name: Pt(NH3)2(2-(pyridin-4-ylmethyl)benzo-[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone)

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NC(=O)c2ccc3c4c(ccc1c24)C(=O)N(Cc1cc[nH]cc1)C3=O

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C20 H17 Cl N5 O4 Pt

Molecular weight: 621.911

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 2

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	diamminechlorido{2-[(pyridin-4-yl-kappaN)methyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone}platinum
OpenEye OEToolkits	3.1.0.0	chloranyl-bis($l^{4}-azanyl)-[4-[[5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]methyl]pyridin-1-yl]platinum

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cl[Pt]([NH3])([NH3])n1ccc(cc1)CN1C(=O)c2ccc3C(=O)NC(=O)c4ccc(c2c34)C1=O
InChI	InChI	1.06	InChI=1S/C20H11N3O4.ClH.2H3N.Pt/c24-17-11-1-3-13-16-14(4-2-12(15(11)16)18(25)22-17)20(27)23(19(13)26)9-10-5-7-21-8-6-10;;;;/h1-8H,9H2,(H,22,24,25);1H;2*1H3;/q;;;;+1/p-1
InChIKey	InChI	1.06	UYXQPFUHTLXJSZ-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	N.N.Cl[Pt].O=C1NC(=O)c2ccc3C(=O)N(Cc4ccncc4)C(=O)c5ccc1c2c35
SMILES	CACTVS	3.385	N.N.Cl[Pt].O=C1NC(=O)c2ccc3C(=O)N(Cc4ccncc4)C(=O)c5ccc1c2c35
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c3c(ccc4c3c1C(=O)NC4=O)C(=O)N(C2=O)CC5=CC=[N](C=C5)[Pt]([NH3])([NH3])Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c3c(ccc4c3c1C(=O)NC4=O)C(=O)N(C2=O)CC5=CC=[N](C=C5)[Pt]([NH3])([NH3])Cl