ISDA: 2BLF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: MSS

IUPAC Name: (MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]cnc2c1N[C@H]1C=CCO[C@H]1N2

InChI: InChI=1S/C9H10N4O2/c14-8-6-7(10-4-11-8)13-9-5(12-6)2-1-3-15-9/h1-2,4-5,9,12H,3H2,(H2,10,11,13,14)/t5-,9+/m0/s1

InChI Key: KYLBHGTUADEEAG-SSDLBLMSSA-N

Physiochemical Descriptor:

Formula: C10 H12 Mo N5 O7 P S2

Molecular weight: 505.275

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 6

Rotatable Bonds: 8

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	oxo(phosphate)molybdenum

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OCC2OC3NC=4N=C(N)NC(=O)C=4NC3C=1S[Mo](=O)SC=12
SMILES_CANONICAL	CACTVS	3.341	NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4=C3S[Mo](=O)S4)C(=O)N1
SMILES	CACTVS	3.341	NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C4=C3S[Mo](=O)S4)C(=O)N1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C([C@@H]1C2=C([C@H]3[C@@H](O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O)(O)O
SMILES	OpenEye OEToolkits	1.5.0	C(C1C2=C(C3C(O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C10H14N5O6PS2.Mo.O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;+2;/p-2/t2-,3+,9-;;/m1../s1
InChIKey	InChI	1.03	BDXDYZBRBRKVRM-MRZGRPIRSA-L