ISDA: 2XWP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: SIR

IUPAC Name: COBALT SIROHYDROCHLORIN

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2cc3ccc4cc5[n]6->[Co@SP2]7(<-[n]8c(cc6CC5)CCc8cc1[n-]->72)<-[n-]43

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C42 H44 Co N4 O16

Molecular weight: 919.749

Hydrogen Bond Acceptor: 18

Hydrogen Bond Donor: 8

Rotatable Bonds: 22

Heavy Atoms: 63

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(SP-4-3)-[(2S,3S,17S,18S,22R,23S)-3,8,12,18-tetrakis(2-carboxyethyl)-2,7,13,17-tetrakis(carboxymethyl)-2,17-dimethyl-17,18-dihydro-2H,3H-porphine-22,23-diido-kappa~4~N~21~,N~22~,N~23~,N~24~]cobalt(4+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)CC1=C(CCC(=O)O)c2cc3c(CCC(=O)O)c(CC(=O)O)c4cc5[n+]6c(cc7[n+]8=C(C=C1n2[Co+2]68n43)C(CCC(=O)O)C7(C)CC(=O)O)C(CCC(=O)O)C5(C)CC(=O)O
InChI	InChI	1.06	InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+6/p-2/t23-,24-,41+,42+;/m1./s1
InChIKey	InChI	1.06	OLKORPGWPQXDAV-QIISWYHFSA-L
SMILES_CANONICAL	CACTVS	3.385	C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=[N@@+]3C1=CC4=[N@@+]5C(=Cc6n7c(C=C8[N@](C(=C2)C(=C8CCC(O)=O)CC(O)=O)[Co@@++]357)c(CCC(O)=O)c6CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O
SMILES	CACTVS	3.385	C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=[N+]3C1=CC4=[N+]5C(=Cc6n7c(C=C8[N](C(=C2)C(=C8CCC(O)=O)CC(O)=O)[Co++]357)c(CCC(O)=O)c6CC(O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@]1(c2cc3c(c(c4n3[Co+2]56[n+]2c(cc7[n+]5c(cc8n6c(c4)c(c8CC(=O)O)CCC(=O)O)[C@H]([C@]7(C)CC(=O)O)CCC(=O)O)[C@H]1CCC(=O)O)CCC(=O)O)CC(=O)O)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC1(c2cc3c(c(c4n3[Co+2]56[n+]2c(cc7[n+]5c(cc8n6c(c4)c(c8CC(=O)O)CCC(=O)O)C(C7(C)CC(=O)O)CCC(=O)O)C1CCC(=O)O)CCC(=O)O)CC(=O)O)CC(=O)O